Molecule card · MolClass #80931
DP 01760
DP 01760: 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 01760Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80931
- InChIKey
- RLTARAGCMYAINN-UFWORHAWSA-N
- Canonical SMILES
- CNc2ccccc2(C(=O)NN=Cc1cc(cc(c1(O))Cl)Cl)
- Standard InChI
- InChI=1S/C15H13Cl2N3O2/c1-18-13-5-3-2-4-11(13)15(22)20-19-8-9-6-10(16)7-12(17)14(9)21/h2-8,18,21H,1H3,(H,20,22)/b19-8+
- 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.907
- 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 01760