Molecule card · MolClass #37336
17432672
17432672: 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
- 17432672Mitochondrial Fusion · compound_name
- MolClass ID
- 37336
- InChIKey
- VDZZUTLSGXXZHK-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(ccc1n3nnc2ccccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C13H7F3N4O2/c14-13(15,16)8-5-6-11(12(7-8)20(21)22)19-10-4-2-1-3-9(10)17-18-19/h1-7H
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3ccccc13
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
- 2
- 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
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.387
- 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 · 17432672