Molecule card · MolClass #40660
24785595
24785595: 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
- 24785595Mitochondrial Fusion · compound_name
- MolClass ID
- 40660
- InChIKey
- HEYGJZZOLIXJPR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)[N+](=O)[O-])N2N=C(CC2(O)C(F)(F)F)C3CC3
- Standard InChI
- InChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)8-12(10-3-4-10)19-20(14)13(22)7-9-1-5-11(6-2-9)21(24)25/h1-2,5-6,10,23H,3-4,7-8H2
- Stored Murcko scaffold
- N1=C(CCN1[CH]Cc2ccccc2)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
- 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
- 96.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.198
- 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 · 24785595