Molecule card · MolClass #51206
17402128
17402128: 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
- 17402128Mitochondrial Fusion · compound_name
- MolClass ID
- 51206
- InChIKey
- AXYNUDBMBNQRFC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNCC(O)(c2ccccc2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H22FNO/c1-17-7-9-18(10-8-17)15-24-16-22(25,19-5-3-2-4-6-19)20-11-13-21(23)14-12-20/h2-14,24-25H,15-16H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CNCC(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.799
- 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 · 17402128