Molecule card · MolClass #80736
SJC 00210
SJC 00210: 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 00210Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80736
- InChIKey
- XTGQOMLYELWPJQ-ZRGSRPPYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(=O)Oc3c(C=Nc2cccc(c2)[N+](=O)[O-])cc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C23H18Cl2N2O7/c1-31-19-8-13(9-20(32-2)22(19)33-3)23(28)34-21-14(7-15(24)10-18(21)25)12-26-16-5-4-6-17(11-16)27(29)30/h4-12H,1-3H3/b26-12-
- 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 00213#80737
- 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
- 2
- 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
- 109.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.491
- 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 00210