Molecule card · MolClass #24707
4327-3251
4327-3251: 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
- 4327-3251Compound aggregation · compound_name
- MolClass ID
- 24707
- InChIKey
- LGZPCUBIKWDMMA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCCSC2=NC(=O)c3ccccc3(N2)
- Standard InChI
- InChI=1S/C17H16N2O3S/c1-21-12-6-8-13(9-7-12)22-10-11-23-17-18-15-5-3-2-4-14(15)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- N=1[CH]c2ccccc2NC1SCCOc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.02
- 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 · 4327-3251