Molecule card · MolClass #23865
ZINC08714493
ZINC08714493: 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
- ZINC08714493Metabolite Likeness · compound_name
- MolClass ID
- 23865
- InChIKey
- OTEWHDVHTXIJDJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(CCNS(=O)(=O)c1ccc2ccccc2(c1))c(C)c3Cl
- Standard InChI
- InChI=1S/C17H18ClN3O2S/c1-12-17(18)13(2)21(20-12)10-9-19-24(22,23)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,19H,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cccn1CCNSc2ccc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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.
Metabolite Likeness
Dataset #15 · ZINC08714493