Molecule card · MolClass #24397
3253-0361
3253-0361: 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
- 3253-0361Compound aggregation · compound_name
- MolClass ID
- 24397
- InChIKey
- BWUDWSULOHFXOD-DEDYPNTBSA-N
- Canonical SMILES
- O=C(NN=Cc1cccc(c1)OCc2ccccc2)c3cccs3
- Standard InChI
- InChI=1S/C19H16N2O2S/c22-19(18-10-5-11-24-18)21-20-13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b20-13+
- Stored Murcko scaffold
- N(=Cc1cccc(OCc2ccccc2)c1)N[CH]c3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.681
- 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 · 3253-0361