Molecule card · MolClass #80514
KM 04031
KM 04031: 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
- KM 04031Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80514
- InChIKey
- HWSDLZCLVHPENZ-YBFXNURJSA-N
- Canonical SMILES
- O=S(=O)(NN=Cc1ccc(cc1)Cl)c3ccc(c2ccccn2)s3
- Standard InChI
- InChI=1S/C16H12ClN3O2S2/c17-13-6-4-12(5-7-13)11-19-20-24(21,22)16-9-8-15(23-16)14-3-1-2-10-18-14/h1-11,20H/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)NSc2sc(cc2)-c3ncccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.908
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 04031