Molecule card · MolClass #46449
24800217
24800217: 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
- 24800217Mitochondrial Fusion · compound_name
- MolClass ID
- 46449
- InChIKey
- WODUCFOBHZXQLG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(Cc1ccccc1C(F)(F)F))NCCc3ccccn3
- Standard InChI
- InChI=1S/C21H23F3N4O2/c22-21(23,24)17-7-2-1-5-15(17)14-28-12-11-27-20(30)18(28)13-19(29)26-10-8-16-6-3-4-9-25-16/h1-7,9,18H,8,10-14H2,(H,26,29)(H,27,30)
- Stored Murcko scaffold
- n1ccccc1CCN[CH]CC2[CH]NCCN2Cc3ccccc3
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.
- 24800635#41788
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 24800217