Molecule card · MolClass #24371
3229-1438
3229-1438: 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
- 3229-1438Compound aggregation · compound_name
- MolClass ID
- 24371
- InChIKey
- RFSAWOQPBOWPJM-NTEUORMPSA-N
- Canonical SMILES
- O=C3NC(=O)SC3(=Cc1ccccc1Sc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C16H10ClNO2S2/c17-11-5-7-12(8-6-11)21-13-4-2-1-3-10(13)9-14-15(19)18-16(20)22-14/h1-9H,(H,18,19,20)/b14-9+
- Stored Murcko scaffold
- S1[CH]N[CH]C1=Cc2ccccc2Sc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.288
- 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 · 3229-1438