Molecule card · MolClass #80733
SJC 00180
SJC 00180: 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 00180Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80733
- InChIKey
- CTKTZPWPWINIDP-RPPGKUMJSA-N
- Canonical SMILES
- COc3cc(c(cc3(N=Cc2cc(cc(c2(OS(=O)(=O)c1ccc(C)cc1))Cl)Cl))OC)Cl
- Standard InChI
- InChI=1S/C22H18Cl3NO5S/c1-13-4-6-16(7-5-13)32(27,28)31-22-14(8-15(23)9-18(22)25)12-26-19-11-20(29-2)17(24)10-21(19)30-3/h4-12H,1-3H3/b26-12+
- 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 00192#81358
- SJC 00193#81359
- SJC 00194#81360
- 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 514.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.637
- 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 00180