Molecule card · MolClass #45522
14737532
14737532: 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
- 14737532Mitochondrial Fusion · compound_name
- MolClass ID
- 45522
- InChIKey
- KIIXTPQSPKGAJF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(nc(n2)n3cncn3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H10F3N5O/c1-23-10-4-2-9(3-5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3
- Stored Murcko scaffold
- n1cnn(c1)-c2nccc(n2)-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
- 4
- 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
- 65.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 14737532