Molecule card · MolClass #66976
RDR 02549
RDR 02549: 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
- RDR 02549Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 66976
- InChIKey
- NDRZMEMBKZRNMD-RQZCQDPDSA-N
- Canonical SMILES
- CC(=NNc1ccccc1)c2cc(cc(c2(O))Cl)Cl
- Standard InChI
- InChI=1S/C14H12Cl2N2O/c1-9(17-18-11-5-3-2-4-6-11)12-7-10(15)8-13(16)14(12)19/h2-8,18-19H,1H3/b17-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.36
- 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 · RDR 02549