Molecule card · MolClass #81360
SJC 00194
SJC 00194: 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
- SJC 00194Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81360
- InChIKey
- MBLBFEXMXJHYRA-KSEXSDGBSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)N=Cc3cc(cc(c3(OS(=O)(=O)c2ccc(F)cc2))Cl)Cl
- Standard InChI
- InChI=1S/C19H11Cl2FN2O5S/c20-13-8-12(11-23-15-2-1-3-16(10-15)24(25)26)19(18(21)9-13)29-30(27,28)17-6-4-14(22)5-7-17/h1-11H/b23-11-
- Stored Murcko scaffold
- N(=Cc1ccccc1OSc2ccccc2)c3ccccc3
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.
- SJC 00180#80733
- SJC 00192#81358
- SJC 00193#81359
- COc1cc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl#150884
- CSc1cccc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1#151889
- O=S(=O)(Oc1c(Cl)cc(Cl)cc1C=Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1#151890
- O=[N+]([O-])c1cccc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1#151891
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.801
- 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 · SJC 00194