Molecule card · MolClass #47591
24802270
24802270: 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
- 24802270Mitochondrial Fusion · compound_name
- MolClass ID
- 47591
- InChIKey
- PUBNGFQCJITJIK-GHRIWEEISA-N
- Canonical SMILES
- OC=3Oc1ccccc1C(=Nc2ccc(F)cc2)C=3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H9FN2O4/c16-9-5-7-10(8-6-9)17-13-11-3-1-2-4-12(11)22-15(19)14(13)18(20)21/h1-8,19H/b17-13+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=COc3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.659
- 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 · 24802270