Molecule card · MolClass #80603
RF 03928
RF 03928: 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
- RF 03928Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80603
- InChIKey
- IDSSPCBZANWIRZ-XDHOZWIPSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Cl)ON=Cc2ccn(n2)c3ccccc3
- Standard InChI
- InChI=1S/C17H13ClN4O2/c18-13-6-8-14(9-7-13)20-17(23)24-19-12-15-10-11-22(21-15)16-4-2-1-3-5-16/h1-12H,(H,20,23)/b19-12+
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=Cc2nn(cc2)-c3ccccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.313
- 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 · RF 03928