Molecule card · MolClass #50109
22406896
22406896: 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
- 22406896Mitochondrial Fusion · compound_name
- MolClass ID
- 50109
- InChIKey
- LHHSKXWNYCCFER-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc2ncc(cc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H7ClF3N3O5S/c14-7-3-6(13(15,16)17)4-18-11(7)19-9(21)5-25-12(22)8-1-2-10(26-8)20(23)24/h1-4H,5H2,(H,18,19,21)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.668
- 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 · 22406896