Molecule card · MolClass #36304
4262039
4262039: 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
- 4262039Mitochondrial Fusion · compound_name
- MolClass ID
- 36304
- InChIKey
- SMERDLABVRNKGX-UHFFFAOYSA-N
- Canonical SMILES
- CC=3C(=O)N(OCc1ccccc1(F))c2ccccc2[N+]=3([O-])
- Standard InChI
- InChI=1S/C16H13FN2O3/c1-11-16(20)19(15-9-5-4-8-14(15)18(11)21)22-10-12-6-2-3-7-13(12)17/h2-9H,10H2,1H3
- Stored Murcko scaffold
- O(N1[CH]C=[NH+]c2ccccc21)Cc3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.231
- 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 · 4262039