Molecule card · MolClass #80524
KM 05992
KM 05992: 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 05992Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80524
- InChIKey
- JBQFMUDHUIBAML-UFWORHAWSA-N
- Canonical SMILES
- O=C(CSCc1nc(cs1)c2ccc(cc2)Cl)NN=Cc3cccs3
- Standard InChI
- InChI=1S/C17H14ClN3OS3/c18-13-5-3-12(4-6-13)15-9-25-17(20-15)11-23-10-16(22)21-19-8-14-2-1-7-24-14/h1-9H,10-11H2,(H,21,22)/b19-8+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]CSCc2nc(cs2)-c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.383
- 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 05992