Curated dataset (retrieved from S2Nano database - data produced in: doi.org/10.1021/nn3010087) containing 14 distinct metal oxide (MexOy) nanoparticles (NPs), including 15 physicochemical, structural and assay-related descriptors and 62 atomistic computational descriptors (in total 494 data points - License: CC-BY 4.0.) and exploited to produce a robust and validated in silico model for prediction of NP cytotoxicity using Isalos Analytics Platform. More information about the data can be found in: https://doi.org/10.3390/nano10102017. Access the model through NanoSolveIT Cloud Platform: https://cellviability.cloud.nanosolveit.eu/