Molecule card · MolClass #24365
2332-0599
2332-0599: 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
- 2332-0599Compound aggregation · compound_name
- MolClass ID
- 24365
- InChIKey
- DLIHQVDPAHPETM-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=C2C(O)=NC(=NC2(=O))S
- Standard InChI
- InChI=1S/C11H8N2O3S/c14-7-3-1-6(2-4-7)5-8-9(15)12-11(17)13-10(8)16/h1-5,14H,(H2,12,13,15,16,17)
- Stored Murcko scaffold
- N=1C=N[CH]C(C1)=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.548
- 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.
Compound aggregation
Dataset #16 · 2332-0599