Molecule card · MolClass #80888
CD 01177
CD 01177: 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
- CD 01177Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80888
- InChIKey
- SKTFXOYRLQSRAW-FZSIALSZSA-N
- Canonical SMILES
- Oc2c(C=NNc1ccc(cn1)[N+](=O)[O-])cc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C12H8Cl2N4O3/c13-8-3-7(12(19)10(14)4-8)5-16-17-11-2-1-9(6-15-11)18(20)21/h1-6,19H,(H,15,17)/b16-5+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncccc2
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.
- 1913086#15703
- 47201018#27950
- 22401268#32604
- 47200831#34479
- 24826405#49077
- SEW 02357#58905
- SEW 02356#81324
- O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(Cl)c2O)nc1#151775
- CN(N=Cc1ccc(O)cc1O)c1ncc(Cl)cc1C(F)(F)F#151879
- CN(N=Cc1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl#151880
- Brc1cccc(C=NNc2ccccn2)c1#152221
- Oc1c(Br)cc(Br)cc1C=NNc1ccccn1#153569
- CN(N=Cc1ccccc1)c1ncc(cc1Cl)C(F)(F)F#154857
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.547
- 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 · CD 01177