Molecule card · MolClass #80410
DP 01888
DP 01888: 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
- DP 01888Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80410
- InChIKey
- AKEMLCRHZIXMAJ-CAOOACKPSA-N
- Canonical SMILES
- Nc1ccccc1C(=O)NN=Cc2cc(ccc2(O))Br
- Standard InChI
- InChI=1S/C14H12BrN3O2/c15-10-5-6-13(19)9(7-10)8-17-18-14(20)11-3-1-2-4-12(11)16/h1-8,19H,16H2,(H,18,20)/b17-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.998
- 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 · DP 01888