Molecule card · MolClass #12789
1129853
1129853: 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
- MolClass ID
- 12789
- InChIKey
- NWLQPEYHPVUZMN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)S(=O)(=O)NC2CNc3ccccc3(C2)
- Standard InChI
- InChI=1S/C18H18N2O2S/c1-12-8-13(2)18(14(3)9-12)23(21,22)20-16-10-15-6-4-5-7-17(15)19-11-16/h4-11,20H,1-3H3
- Stored Murcko scaffold
- n1cc(cc2ccccc12)NSc3ccccc3
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.
- 1920006#13433
- 1726351#13439
- Fc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2c1#152366
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
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1129853