Molecule card · MolClass #23549
ZINC11951914
ZINC11951914: 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
- ZINC11951914Metabolite Likeness · compound_name
- MolClass ID
- 23549
- InChIKey
- UFHDWXZYZVHTJJ-JTQLQIEISA-M
- Canonical SMILES
- CCOc1cccc(c1)SC(C)c2ccc(o2)C(=O)[O-]
- Standard InChI
- InChI=1S/C15H16O4S/c1-3-18-11-5-4-6-12(9-11)20-10(2)13-7-8-14(19-13)15(16)17/h4-10H,3H2,1-2H3,(H,16,17)/p-1/t10-/m0/s1
- Stored Murcko scaffold
- o1cccc1CSc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.684
- 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 · ZINC11951914