Molecule card · MolClass #31395
847793
847793: 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
- 847793Antifungal Pump Inhibitors · compound_name847793Mitochondrial Fusion · compound_name
- MolClass ID
- 31395
- InChIKey
- BRAOGSLDBHJUMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc2c4(nc(c1ccccc1)n3cnnc23)
- Standard InChI
- InChI=1S/C16H12N4/c1-11-6-5-9-13-14(11)18-15(12-7-3-2-4-8-12)20-10-17-19-16(13)20/h2-10H,1H3
- Stored Murcko scaffold
- n1nc2c3ccccc3nc(-c4ccccc4)n2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.729
- 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 · 847793
Mitochondrial Fusion
Dataset #19 · 847793