Molecule card · MolClass #12718
1662111
1662111: 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
- 12718
- InChIKey
- KHJCRZUGPRSEEE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)OCC(=O)Nc2nccs2
- Standard InChI
- InChI=1S/C13H14N2O2S/c1-2-10-3-5-11(6-4-10)17-9-12(16)15-13-14-7-8-18-13/h3-8H,2,9H2,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1ccsc1N[CH]COc2ccccc2
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.
- 2276-0149#24637
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.941
- 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 · 1662111