Molecule card · MolClass #41614
22412413
22412413: 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
- 22412413Mitochondrial Fusion · compound_name
- MolClass ID
- 41614
- InChIKey
- ABQRHGHOVQWKHE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2CC(O)(c1ccc(C)cc1)N(N=2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C20H20N2O4/c1-3-26-19(24)17-13-20(25,16-11-9-14(2)10-12-16)22(21-17)18(23)15-7-5-4-6-8-15/h4-12,25H,3,13H2,1-2H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.902
- 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 · 22412413