Molecule card · MolClass #45720
4251457
4251457: 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
- 4251457Mitochondrial Fusion · compound_name
- MolClass ID
- 45720
- InChIKey
- PMSVKFWEFOGZDO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1(Oc2ccccc2(O1))C(F)(F)F)N3CCCC3
- Standard InChI
- InChI=1S/C13H13F3N2O3/c14-12(15,16)13(17-11(19)18-7-3-4-8-18)20-9-5-1-2-6-10(9)21-13/h1-2,5-6H,3-4,7-8H2,(H,17,19)
- Stored Murcko scaffold
- O1c2ccccc2OC1N[CH]N3CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.892
- 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 · 4251457