Molecule card · MolClass #50834
17431974
17431974: 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
- 17431974Mitochondrial Fusion · compound_name
- MolClass ID
- 50834
- InChIKey
- YGNVMOMFWHRDDZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)OC(F)(F)F)Nc2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H10F3N3O4/c15-14(16,17)24-12-6-4-9(5-7-12)18-13(21)19-10-2-1-3-11(8-10)20(22)23/h1-8H,(H2,18,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.541
- 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 · 17431974