Molecule card · MolClass #42454
14741406
14741406: 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
- 14741406Mitochondrial Fusion · compound_name
- MolClass ID
- 42454
- InChIKey
- GMDDGXQMEVEING-CPNJWEJPSA-N
- Canonical SMILES
- CC3(C)(C1(C)(CCC3(CC1(=NO))(C(=O)Nc2ccccc2)))
- Standard InChI
- InChI=1S/C17H22N2O2/c1-15(2)16(3)9-10-17(15,11-13(16)19-21)14(20)18-12-7-5-4-6-8-12/h4-8,21H,9-11H2,1-3H3,(H,18,20)/b19-13+
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C23C[CH]C(CC2)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.471
- 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 · 14741406