Molecule card · MolClass #51115
17407533
17407533: 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
- 17407533Mitochondrial Fusion · compound_name
- MolClass ID
- 51115
- InChIKey
- PFYNDXDDRGSFNJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc3ccc1ccccc1c3(CNCCCN2CCOCC2)
- Standard InChI
- InChI=1S/C21H28N2O2/c1-2-14-25-21-9-8-18-6-3-4-7-19(18)20(21)17-22-10-5-11-23-12-15-24-16-13-23/h2-4,6-9,22H,1,5,10-17H2
- Stored Murcko scaffold
- O1CCN(CC1)CCCNCc2cccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.141
- 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 · 17407533