Molecule card · MolClass #45306
24826534
24826534: 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
- 24826534Mitochondrial Fusion · compound_name
- MolClass ID
- 45306
- InChIKey
- QWIPPFGTINYYFG-DJKKODMXSA-N
- Canonical SMILES
- CC(=NNC(=O)Cn1ccc(n1)C(F)(F)F)c2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C15H13F3N4O3/c1-9(10-2-3-11-12(6-10)25-8-24-11)19-20-14(23)7-22-5-4-13(21-22)15(16,17)18/h2-6H,7-8H2,1H3,(H,20,23)/b19-9+
- Stored Murcko scaffold
- N(=Cc1ccc2OCOc2c1)N[CH]Cn3nccc3
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
- 4
- 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
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.886
- 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.
Mitochondrial Fusion
Dataset #19 · 24826534