Molecule card · MolClass #24701
4151-0542
4151-0542: 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
- 4151-0542Compound aggregation · compound_name
- MolClass ID
- 24701
- InChIKey
- WFXSOXCVZVJCNR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)C3CC(=O)N=C(Nc2ccc(C)cc2)S3
- Standard InChI
- InChI=1S/C19H19N3O2S/c1-12-3-7-14(8-4-12)20-18(24)16-11-17(23)22-19(25-16)21-15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H,20,24)(H,21,22,23)
- Stored Murcko scaffold
- N=1[CH]CC(SC1Nc2ccccc2)[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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.209
- 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 · 4151-0542