Molecule card · MolClass #80503
KM 00694
KM 00694: 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 00694Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80503
- InChIKey
- HVZJIRSUEDKKGG-XMHGGMMESA-N
- Canonical SMILES
- N#CC(=NNc1ccc(F)cc1)S(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H9ClFN3O2S/c15-10-1-7-13(8-2-10)22(20,21)14(9-17)19-18-12-5-3-11(16)4-6-12/h1-8,18H/b19-14+
- Stored Murcko scaffold
- N(=CSc1ccccc1)Nc2ccccc2
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.
- 22414796#49880
- KM 00691#67347
- N#CC(=NNc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1#150816
- N#CC(=NNc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1#150817
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.694
- 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 00694