Molecule card · MolClass #80652
S 00827
S 00827: 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
- S 00827Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80652
- InChIKey
- DMKCSXSPFSKZOB-FRKPEAEDSA-N
- Canonical SMILES
- Oc2c(C=Nc1ccccn1)cc(cc2Br)Br
- Standard InChI
- InChI=1S/C12H8Br2N2O/c13-9-5-8(12(17)10(14)6-9)7-16-11-3-1-2-4-15-11/h1-7,17H/b16-7+
- Stored Murcko scaffold
- n1ccccc1N=Cc2ccccc2
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.
- 1937782#17215
- Oc1c(Br)cc(Br)cc1C=Nc1ccccn1#150854
- [O-][N+](=O)c1cc(Br)c(O)c(C=Nc2ccc(C)cn2)c1#152283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.012 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.042
- 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 · S 00827