Molecule card · MolClass #24372
3229-2666
3229-2666: 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
- 3229-2666Compound aggregation · compound_name
- MolClass ID
- 24372
- InChIKey
- IPDSDYQVYYGXCO-VIZOYTHASA-N
- Canonical SMILES
- O=C3NC(NC3(=Cc1ccc(cc1)OCc2ccc(cc2Cl)Cl))=S
- Standard InChI
- InChI=1S/C17H12Cl2N2O2S/c18-12-4-3-11(14(19)8-12)9-23-13-5-1-10(2-6-13)7-15-16(22)21-17(24)20-15/h1-8H,9H2,(H2,20,21,22,24)/b15-7+
- Stored Murcko scaffold
- O(c1ccc(cc1)C=C2[CH]N[CH]N2)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.268
- 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 · 3229-2666