Molecule card · MolClass #28297
4243888
4243888: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4243888Antifungal Pump Inhibitors · compound_name4243888Mitochondrial Fusion · compound_name
- MolClass ID
- 28297
- InChIKey
- QBJDQXYILXJKBC-RQZCQDPDSA-N
- Canonical SMILES
- CCOc3ccc1ccccc1c3(C=Nn2cncn2)
- Standard InChI
- InChI=1S/C15H14N4O/c1-2-20-15-8-7-12-5-3-4-6-13(12)14(15)9-17-19-11-16-10-18-19/h3-11H,2H2,1H3/b17-9+
- Stored Murcko scaffold
- n1cnn(N=Cc2cccc3ccccc23)c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.859
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 4243888
Mitochondrial Fusion
Dataset #19 · 4243888