Molecule card · MolClass #66190
JFD 01295
JFD 01295: 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
- JFD 01295Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 66190
- InChIKey
- RQKUHYQNHJJIFO-GZTJUZNOSA-N
- Canonical SMILES
- c3ccc(C=NNc1ccc2ccccc2(n1))nc3
- Standard InChI
- InChI=1S/C15H12N4/c1-2-7-14-12(5-1)8-9-15(18-14)19-17-11-13-6-3-4-10-16-13/h1-11H,(H,18,19)/b17-11+
- Stored Murcko scaffold
- N(=Cc1ncccc1)Nc2nc3ccccc3cc2
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.
- C(=NNc1ccc2ccccc2n1)c1ccccn1#151799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.009
- 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 · JFD 01295