Molecule card · MolClass #67347
KM 00691
KM 00691: 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 00691Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 67347
- InChIKey
- RBSPLDQQULXVMP-XMHGGMMESA-N
- Canonical SMILES
- N#CC(=NNc1ccccc1Cl)S(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H9Cl2N3O2S/c15-10-5-7-11(8-6-10)22(20,21)14(9-17)19-18-13-4-2-1-3-12(13)16/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 00694#80503
- 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
- 354.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.155
- 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 00691