Molecule card · MolClass #45055
22404876
22404876: 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
- 22404876Mitochondrial Fusion · compound_name
- MolClass ID
- 45055
- InChIKey
- LHIXRJPHIMXKHP-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(=Cc2cn(CCC#N)nc2(c1ccc(F)cc1))C(=O)C3)
- Standard InChI
- InChI=1S/C21H20FN3O2/c1-21(2)11-18(26)17(19(27)12-21)10-15-13-25(9-3-8-23)24-20(15)14-4-6-16(22)7-5-14/h4-7,10,13H,3,9,11-12H2,1-2H3
- Stored Murcko scaffold
- n1[nH]cc(C=C2[CH]CCC[CH]2)c1-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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.051
- 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 · 22404876