Molecule card · MolClass #50745
17433675
17433675: 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
- 17433675Mitochondrial Fusion · compound_name
- MolClass ID
- 50745
- InChIKey
- XQPMDJXRXKQOOF-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)N(CCC(c2ccccc2)C3CCOC(C)(C)C3)C(=O)c4ccco4
- Standard InChI
- InChI=1S/C29H35NO3/c1-22(23-11-6-4-7-12-23)30(28(31)27-15-10-19-32-27)18-16-26(24-13-8-5-9-14-24)25-17-20-33-29(2,3)21-25/h4-15,19,22,25-26H,16-18,20-21H2,1-3H3
- Stored Murcko scaffold
- o1cccc1[CH]N(Cc2ccccc2)CCC(c3ccccc3)C4CCOCC4
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.
- 17506935#50627
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.594 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.026
- 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 · 17433675