Molecule card · MolClass #47093
22413472
22413472: 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
- 22413472Mitochondrial Fusion · compound_name
- MolClass ID
- 47093
- InChIKey
- DMEMNPJCDVLYPA-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(C)C2(CC)(C(=O)N=C(Nc1ccc(cc1)OC)NC2(=O))
- Standard InChI
- InChI=1S/C18H25N3O3/c1-5-7-12(3)18(6-2)15(22)20-17(21-16(18)23)19-13-8-10-14(24-4)11-9-13/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- N=1[CH]C[CH]NC1Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.27
- 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 · 22413472