Molecule card · MolClass #24608
1309-1963
1309-1963: 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
- 1309-1963Compound aggregation · compound_name
- MolClass ID
- 24608
- InChIKey
- IBEQYDLDSCPLDS-FOWTUZBSSA-N
- Canonical SMILES
- COCCNC(=O)C(=Cc1cccs1)NC(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C18H20N2O3S/c1-13-5-7-14(8-6-13)17(21)20-16(12-15-4-3-11-24-15)18(22)19-9-10-23-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)(H,20,21)/b16-12+
- Stored Murcko scaffold
- s1cccc1C=CN[CH]c2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.304
- 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 · 1309-1963