Molecule card · MolClass #24772
8008-5856
8008-5856: 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
- 8008-5856Compound aggregation · compound_name
- MolClass ID
- 24772
- InChIKey
- WMUWNKGCSTUYSI-ZSOIEALJSA-N
- Canonical SMILES
- CC(=O)N=C3NC(=O)C(=Cc1ccc(o1)c2cccc(c2)Cl)S3
- Standard InChI
- InChI=1S/C16H11ClN2O3S/c1-9(20)18-16-19-15(21)14(23-16)8-12-5-6-13(22-12)10-3-2-4-11(17)7-10/h2-8H,1H3,(H,18,19,20,21)/b14-8-
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3S[CH]N[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.79 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.493
- 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 · 8008-5856