Molecule card · MolClass #24662
3272-1158
3272-1158: 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
- 3272-1158Compound aggregation · compound_name
- MolClass ID
- 24662
- InChIKey
- STJIVKMVCRUPOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)c2ccc(cc2)N(Cc3ccccc3)S(C)(=O)=O
- Standard InChI
- InChI=1S/C22H22N2O3S/c1-17-7-6-10-20(15-17)23-22(25)19-11-13-21(14-12-19)24(28(2,26)27)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc(cc2)NCc3ccccc3
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
- 5
- 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
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.943
- 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 · 3272-1158