Molecule card · MolClass #24687
3738-4387
3738-4387: 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
- 3738-4387Compound aggregation · compound_name
- MolClass ID
- 24687
- InChIKey
- FWCJQKREAWTSDZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)NC(=O)c2cccs2)c3cc4ccccc4(o3)
- Standard InChI
- InChI=1S/C20H14N2O3S/c23-19(17-12-13-4-1-2-5-16(13)25-17)21-14-7-9-15(10-8-14)22-20(24)18-6-3-11-26-18/h1-12H,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- o1c([CH]Nc2ccc(cc2)N[CH]c3sccc3)cc4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.082
- 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 · 3738-4387