Molecule card · MolClass #43855
22412199
22412199: 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
- 22412199Mitochondrial Fusion · compound_name
- MolClass ID
- 43855
- InChIKey
- MWBQKBLTLVYONJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(cc2(C1CC1))C(F)(F)F)NCc3ccccc3(F)
- Standard InChI
- InChI=1S/C16H15F4N3O/c17-12-4-2-1-3-11(12)8-21-15(24)9-23-13(10-5-6-10)7-14(22-23)16(18,19)20/h1-4,7,10H,5-6,8-9H2,(H,21,24)
- Stored Murcko scaffold
- n1ccc(n1C[CH]NCc2ccccc2)C3CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.962
- 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 · 22412199