Molecule card · MolClass #45194
24810904
24810904: 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
- 24810904Mitochondrial Fusion · compound_name
- MolClass ID
- 45194
- InChIKey
- HWKFJSRQQSFMRN-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=1CC(O)(N(N=1)C(=O)Cc2ccc(cc2)[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C15H16F3N3O4/c1-2-3-11-9-14(23,15(16,17)18)20(19-11)13(22)8-10-4-6-12(7-5-10)21(24)25/h4-7,23H,2-3,8-9H2,1H3
- Stored Murcko scaffold
- N1=CCCN1[CH]Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.814
- 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 · 24810904