Molecule card · MolClass #80737
SJC 00213
SJC 00213: 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 00213Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80737
- InChIKey
- SXTWUHCGLPETJO-NVJOKUIPSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(=O)Oc3c(C=Nc2ccc(cc2(C#N))[N+](=O)[O-])cc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C24H17Cl2N3O7/c1-33-20-8-13(9-21(34-2)23(20)35-3)24(30)36-22-15(6-16(25)10-18(22)26)12-28-19-5-4-17(29(31)32)7-14(19)11-27/h4-10,12H,1-3H3/b28-12-
- Stored Murcko scaffold
- N(=Cc1ccccc1O[CH]c2ccccc2)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 00207#80734
- SJC 00209#80735
- SJC 00210#80736
- COc1cc(N=Cc2cc(Cl)cc(Cl)c2OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl#150885
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC#150886
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC#150887
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC#150888
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 530.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.214
- 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 00213