Molecule card · MolClass #47528
857580
857580: 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
- 857580Mitochondrial Fusion · compound_name
- MolClass ID
- 47528
- InChIKey
- QPHSRJBKKPFDLL-CPNJWEJPSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=NCCC2(O)(CCOC(C)(C)C2)
- Standard InChI
- InChI=1S/C18H28N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,13,21H,9-12,14H2,1-4H3/b19-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CCC2CCOCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 857580