Molecule card · MolClass #46381
857441
857441: 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
- 857441Mitochondrial Fusion · compound_name
- MolClass ID
- 46381
- InChIKey
- JOVJKMYFWUCQGB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc1c4CCCN5CCCc(cc1C(=C3(CCN2CCOCC2))C(F)(F)F)c45
- Standard InChI
- InChI=1S/C22H25F3N2O3/c23-22(24,25)18-15(5-8-26-9-11-29-12-10-26)21(28)30-20-16-4-2-7-27-6-1-3-14(19(16)27)13-17(18)20/h13H,1-12H2
- Stored Murcko scaffold
- O1[CH]C(=Cc2cc3c4c(c12)CCCN4CCC3)CCN5CCOCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.855
- 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 · 857441