Molecule card · MolClass #80543
KM 08451
KM 08451: 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 08451Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80543
- InChIKey
- AVHNCQQZHSQXQP-XDHOZWIPSA-N
- Canonical SMILES
- c1ccc(cc1)Oc3ccsc3(C=NNc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C17H13ClN2OS/c18-13-6-8-14(9-7-13)20-19-12-17-16(10-11-22-17)21-15-4-2-1-3-5-15/h1-12,20H/b19-12+
- Stored Murcko scaffold
- N(=Cc1sccc1Oc2ccccc2)Nc3ccccc3
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
- 2
- 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
- 61.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.831
- 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 08451