Molecule card · MolClass #25464
103164301
103164301: 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
- 103164301Liver Toxcicity · compound_name
- MolClass ID
- 25464
- InChIKey
- GXPHKUHSUJUWKP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)c2OC(C)(CCc2(c(C)c1(O)))COc3ccc(cc3)CC4C(=O)NC(=O)S4
- Standard InChI
- InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
- Stored Murcko scaffold
- O(c1ccc(cc1)CC2S[CH]N[CH]2)CC3Oc4ccccc4CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.603
- 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 · 103164301
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM122