Molecule card · MolClass #35879
22414181
22414181: 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
- 22414181Mitochondrial Fusion · compound_name
- MolClass ID
- 35879
- InChIKey
- CKBFQIWITZJUFB-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)Cn2ccc(n2)[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C10H10F3N5O4/c1-6-4-9(20,10(11,12)13)17(14-6)8(19)5-16-3-2-7(15-16)18(21)22/h2-3,20H,4-5H2,1H3
- Stored Murcko scaffold
- n1cccn1C[CH]N2N=CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.847
- 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 · 22414181