Molecule card · MolClass #50773
17433562
17433562: 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
- 17433562Mitochondrial Fusion · compound_name
- MolClass ID
- 50773
- InChIKey
- XNDSKVDXGSEKAF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(F)cc1)c3ccccc3(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)
- Standard InChI
- InChI=1S/C20H12F4N2O4/c21-13-6-8-14(9-7-13)25-19(27)15-3-1-2-4-17(15)30-18-10-5-12(20(22,23)24)11-16(18)26(28)29/h1-11H,(H,25,27)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccccc2[CH]Nc3ccccc3
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.
- 17415700#35152
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.452
- 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 · 17433562