Molecule card · MolClass #43431
4242054
4242054: 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
- 4242054Mitochondrial Fusion · compound_name
- MolClass ID
- 43431
- InChIKey
- BXZOMEVXBOXWEF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C3NC(=O)NC(O)(C3(C(=O)c2ccccc2))C(F)(F)F
- Standard InChI
- InChI=1S/C17H15F3N2O4/c1-9-7-8-11(26-9)13-12(14(23)10-5-3-2-4-6-10)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)
- Stored Murcko scaffold
- o1cccc1C2N[CH]NCC2[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 4242054