Molecule card · MolClass #64033
KM 06421
KM 06421: 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 06421Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 64033
- InChIKey
- KQMZARDGULMLIY-FOKLQQMPSA-N
- Canonical SMILES
- CC(=NOCC(=O)ON=C(N)COc1ccc(cc1Cl)Cl)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C18H16Cl3N3O4/c1-11(12-2-4-13(19)5-3-12)23-27-10-18(25)28-24-17(22)9-26-16-7-6-14(20)8-15(16)21/h2-8H,9-10H2,1H3,(H2,22,24)/b23-11+
- Stored Murcko scaffold
- N(O[CH]CON=Cc1ccccc1)=CCOc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.681
- 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 06421