Molecule card · MolClass #25417
103183576
103183576: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103183576Liver Toxcicity · compound_name26719823Mitochondrial Fusion · compound_name
- MolClass ID
- 25417
- InChIKey
- YEEZWCHGZNKEEK-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc(ccc4(Cc1cn(C)c2ccc(cc12)NC(=O)OC3CCCC3))C(=O)NS(=O)(=O)c5ccccc5(C)
- Standard InChI
- InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
- Stored Murcko scaffold
- O([CH]Nc1ccc2[nH]cc(c2c1)Cc3ccc(cc3)[CH]NSc4ccccc4)C5CCCC5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 575.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.466
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103183576
Mitochondrial Fusion
Dataset #19 · 26719823