Molecule card · MolClass #43484
24827886
24827886: 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
- 24827886Mitochondrial Fusion · compound_name
- MolClass ID
- 43484
- InChIKey
- FAJNPLSVXRJDIX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)c2c(C)c(CCC#N)n3ccccc23
- Standard InChI
- InChI=1S/C20H18N2O2/c1-14-17(10-6-11-21)22-12-4-3-9-18(22)19(14)20(23)15-7-5-8-16(13-15)24-2/h3-5,7-9,12-13H,6,10H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccn3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.83
- 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 · 24827886