Molecule card · MolClass #24931
4896-1128
4896-1128: 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
- 4896-1128Compound aggregation · compound_name
- MolClass ID
- 24931
- InChIKey
- UPUKZMSYMFEDBY-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1nnc2c4ccccc4(NC(Oc2(n1))c3ccc(cc3)OCC(=O)O)
- Standard InChI
- InChI=1S/C20H18N4O4S/c1-2-29-20-22-19-17(23-24-20)14-5-3-4-6-15(14)21-18(28-19)12-7-9-13(10-8-12)27-11-16(25)26/h3-10,18,21H,2,11H2,1H3,(H,25,26)
- Stored Murcko scaffold
- n1nc-2c(nc1)OC(Nc3ccccc23)c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.443
- 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 · 4896-1128