Molecule card · MolClass #41865
22406290
22406290: 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
- 22406290Mitochondrial Fusion · compound_name
- MolClass ID
- 41865
- InChIKey
- GKPPBLCBFAYMQS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(NC(=O)c1ccccc1)C(=O)OCc3cc(cc2COCOc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H22N2O7/c1-13(2)18(22-20(24)14-6-4-3-5-7-14)21(25)29-11-16-9-17(23(26)27)8-15-10-28-12-30-19(15)16/h3-9,13,18H,10-12H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- O([CH]CN[CH]c1ccccc1)Cc2cccc3c2OCOC3
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
- 5
- 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
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.463
- 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 · 22406290