Molecule card · MolClass #81035
KM 00454
KM 00454: 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 00454Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81035
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(NC(Nc3[nH]nc(C1CC1)c3(N=Nc2ccccc2Cl))=S)c4ccccc4
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Nc1c(n[nH]c1N[CH]N[CH]c2ccccc2)C3CC3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.159
- 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 00454