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Indonesian marine natural products have been one of the most promising sources in the race to obtain potential drugs for cancer treatment. One of the primary producers of cytotoxic compounds is sponges. However, there are still limited sources of comprehensive reviews related to the relationship between the structure of isolated compounds and their cytotoxic activity. This review remarks the attempt to provide a preliminary guidance from the perspective of structure-activity relationship and its participation on marine natural products research. This guidance is segregated by the compound's classes and their cytotoxic targets to obtain and organized a reliable summary of inter-study of the isolated compounds and their cytotoxicity. Structure-activity relationship is well-known for its ability to tune the bioactivity of a specific compound, especially on synthetic organic chemistry and in silico study but rarely used on natural product chemistry. The present review is intended to narrow down the endless possibilities of cytotoxicity by giving a predictable structure-activity relationship for active compounds. In addition, bioactive framework leads were selected by uncovering a noticeable structure-activity relationship with the intervention of cytotoxic agents from natural sources, especially Indonesian marine sponge., (© The Author(s) under exclusive licence to Sociedade Brasileira de Farmacognosia 2022.)