Molecule card · MolClass #37182
17386656
17386656: 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
- 17386656Mitochondrial Fusion · compound_name
- MolClass ID
- 37182
- InChIKey
- PFNHAIWKESGGGR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(cn1)[N+](=O)[O-])Nc3ccn(Cc2c(F)c(F)c(F)c(F)c2(F))n3
- Standard InChI
- InChI=1S/C15H9F5N6O3/c16-11-8(12(17)14(19)15(20)13(11)18)5-24-2-1-9(23-24)22-10(27)6-25-4-7(3-21-25)26(28)29/h1-4H,5-6H2,(H,22,23,27)
- Stored Murcko scaffold
- n1cccn1C[CH]Nc2nn(cc2)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.967
- 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 · 17386656