Molecule card · MolClass #13433
1920006
1920006: 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
- 13433
- InChIKey
- GUWUPXMKJYXBRJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCc1ccc(cc1)S(=O)(=O)NC2CNc3ccccc3(C2)
- Standard InChI
- InChI=1S/C20H22N2O2S/c1-2-3-4-7-16-10-12-19(13-11-16)25(23,24)22-18-14-17-8-5-6-9-20(17)21-15-18/h5-6,8-15,22H,2-4,7H2,1H3
- 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.
- 1129853#12789
- 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.249
- 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 · 1920006