Molecule card · MolClass #42805
22402656
22402656: 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
- 22402656Mitochondrial Fusion · compound_name
- MolClass ID
- 42805
- InChIKey
- YYWDYAPEXPQOPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1C(F)(F)F)c2cc3ncc(CCCl)cn3(n2)
- Standard InChI
- InChI=1S/C16H12ClF3N4O/c17-6-5-10-8-21-14-7-13(23-24(14)9-10)15(25)22-12-4-2-1-3-11(12)16(18,19)20/h1-4,7-9H,5-6H2,(H,22,25)
- Stored Murcko scaffold
- n1cccn2nc([CH]Nc3ccccc3)cc12
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
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.174
- 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 · 22402656