Molecule card · MolClass #24887
0917-0025
0917-0025: 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
- 0917-0025Compound aggregation · compound_name
- MolClass ID
- 24887
- InChIKey
- QMAQAFLAXSBHTF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)C(=O)O)C(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C21H18N2O5S/c1-14-7-8-16(20(24)22-17-5-3-2-4-6-17)13-19(14)29(27,28)23-18-11-9-15(10-12-18)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2cccc([CH]Nc3ccccc3)c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.527
- 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 · 0917-0025