Molecule card · MolClass #51147
17407673
17407673: 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
- 17407673Mitochondrial Fusion · compound_name
- MolClass ID
- 51147
- InChIKey
- GRGQGEXXFPYFLE-ZMOGYAJESA-N
- Canonical SMILES
- CC3(CC(=O)NN=Cc1ccc(cc1)OCc2ccc(cc2Cl)Cl)(OCCCO3)
- Standard InChI
- InChI=1S/C21H22Cl2N2O4/c1-21(28-9-2-10-29-21)12-20(26)25-24-13-15-3-7-18(8-4-15)27-14-16-5-6-17(22)11-19(16)23/h3-8,11,13H,2,9-10,12,14H2,1H3,(H,25,26)/b24-13+
- Stored Murcko scaffold
- N(=Cc1ccc(OCc2ccccc2)cc1)N[CH]CC3OCCCO3
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
- 5
- 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
- 69.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.335
- 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 · 17407673