Molecule card · MolClass #50567
17509756
17509756: 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
- 17509756Mitochondrial Fusion · compound_name
- MolClass ID
- 50567
- InChIKey
- ZPGNLZJITSLBES-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc3ncc(C(=O)OCC)c(NCc1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C21H22N2O3/c1-3-25-16-10-11-19-17(12-16)20(18(14-22-19)21(24)26-4-2)23-13-15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1ccc(NCc2ccccc2)c3ccccc13
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.
- 26664237#32727
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 17509756