Molecule card · MolClass #24776
8012-2206
8012-2206: 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
- 8012-2206Compound aggregation · compound_name
- MolClass ID
- 24776
- InChIKey
- WRUHFNOWONONRI-VZCXRCSSSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C3CC(=O)N(C)C(=Nc2ccccc2)S3
- Standard InChI
- InChI=1S/C19H19N3O3S/c1-22-17(23)12-16(26-19(22)21-13-6-4-3-5-7-13)18(24)20-14-8-10-15(25-2)11-9-14/h3-11,16H,12H2,1-2H3,(H,20,24)/b21-19-
- Stored Murcko scaffold
- [N]1[CH]CC(SC1=Nc2ccccc2)[CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.774
- 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.
Compound aggregation
Dataset #16 · 8012-2206