Molecule card · MolClass #43196
24828459
24828459: 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
- 24828459Mitochondrial Fusion · compound_name
- MolClass ID
- 43196
- InChIKey
- BECOSDFVPDUNNN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3c1cc(ccc1n2CCCCCc23)C(F)(F)F)c4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C23H22F3N2O3/c24-23(25,26)16-6-7-17-18(13-16)28(22-4-2-1-3-9-27(17)22)14-19(29)15-5-8-20-21(12-15)31-11-10-30-20/h5-8,12-13H,1-4,9-11,14H2/q+1
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)[CH]C[n+]3c4ccccc4n5c3CCCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.825
- 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 · 24828459