Molecule card · MolClass #50748
17433474
17433474: 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
- 17433474Mitochondrial Fusion · compound_name
- MolClass ID
- 50748
- InChIKey
- QZDPHUITRFSMAL-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C(=O)OC(c2cccn2(c1cccc(c1)[N+](=O)[O-]))C3(CCCCC3)C4(=O))
- Standard InChI
- InChI=1S/C22H24N2O5/c1-21(2)19(25)22(11-4-3-5-12-22)18(29-20(21)26)17-10-7-13-23(17)15-8-6-9-16(14-15)24(27)28/h6-10,13-14,18H,3-5,11-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C[CH]C2(CCCCC2)C1c3cccn3-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.494
- 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 · 17433474