Molecule card · MolClass #23839
ZINC11885239
ZINC11885239: 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
- ZINC11885239Metabolite Likeness · compound_name
- MolClass ID
- 23839
- InChIKey
- YJXQJAXCPXPREO-UHFFFAOYSA-M
- Canonical SMILES
- O=C([O-])c1csc(n1)C2(CCC2)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C18H15NO2S/c20-16(21)15-11-22-17(19-15)18(9-4-10-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2,(H,20,21)/p-1
- Stored Murcko scaffold
- n1ccsc1C2(c3cccc4ccccc43)CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.859
- 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 · ZINC11885239