Molecule card · MolClass #50502
17512285
17512285: 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
- 17512285Mitochondrial Fusion · compound_name
- MolClass ID
- 50502
- InChIKey
- DDCAESDSEFBKNJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOP(=O)(OCCCC)C(Nc1ccccc1)c2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C22H30NO5P/c1-3-5-14-27-29(24,28-15-6-4-2)22(23-19-10-8-7-9-11-19)18-12-13-20-21(16-18)26-17-25-20/h7-13,16,22-23H,3-6,14-15,17H2,1-2H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.823
- 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 · 17512285