Molecule card · MolClass #25413
103185367
103185367: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103185367Liver Toxcicity · compound_name
- MolClass ID
- 25413
- InChIKey
- PHWXUGHIIBDVKD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc4OCOc4(cc3(CC(=O)c1c(ccs1)S(=O)(=O)Nc2onc(C)c2Cl))
- Standard InChI
- InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
- Stored Murcko scaffold
- n1oc(cc1)NSc2ccsc2[CH]Cc3ccc4OCOc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.907 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.036
- 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 · 103185367