Molecule card · MolClass #46782
22404649
22404649: 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
- 22404649Mitochondrial Fusion · compound_name
- MolClass ID
- 46782
- InChIKey
- LKXYQRHBORZNNI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)C(=O)c3cnc4onc(c2ccc(F)cc2)c4(c3)
- Standard InChI
- InChI=1S/C20H13FN2O3/c1-11-2-7-17(24)15(8-11)19(25)13-9-16-18(23-26-20(16)22-10-13)12-3-5-14(21)6-4-12/h2-10,24H,1H3
- Stored Murcko scaffold
- n1oc2ncc([CH]c3ccccc3)cc2c1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.609
- 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 · 22404649