Molecule card · MolClass #46817
17408914
17408914: 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
- 17408914Mitochondrial Fusion · compound_name
- MolClass ID
- 46817
- InChIKey
- ZZOJYPSXAIOUPM-DENHBWNVSA-N
- Canonical SMILES
- O=C(Cn1nc(cc1(C(F)F))C(F)F)NN=Cc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C15H12F4N4O3/c16-14(17)9-4-10(15(18)19)23(22-9)6-13(24)21-20-5-8-1-2-11-12(3-8)26-7-25-11/h1-5,14-15H,6-7H2,(H,21,24)/b20-5+
- Stored Murcko scaffold
- N(=Cc1ccc2OCOc2c1)N[CH]Cn3nccc3
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
- 4
- 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
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.996
- 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 · 17408914