Molecule card · MolClass #23744
ZINC01850224
ZINC01850224: 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
- ZINC01850224Metabolite Likeness · compound_name
- MolClass ID
- 23744
- InChIKey
- XHMVPBDCSHQQQC-UHFFFAOYSA-M
- Canonical SMILES
- OCC2(CO)(C(O)=NC(=Nc1ccc(cc1)C(=O)[O-])S2)
- Standard InChI
- InChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)/p-1
- Stored Murcko scaffold
- N1=CCSC1=Nc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.522
- 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 · ZINC01850224