Molecule card · MolClass #48277
22403329
22403329: 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
- 22403329Mitochondrial Fusion · compound_name
- MolClass ID
- 48277
- InChIKey
- ICINVIVMVNCSQJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)OCCN4C(=O)NC2(CCc3ccccc3(C2))C4(=O)
- Standard InChI
- InChI=1S/C22H24N2O3/c1-15-7-8-16(2)19(13-15)27-12-11-24-20(25)22(23-21(24)26)10-9-17-5-3-4-6-18(17)14-22/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- O(c1ccccc1)CCN2[CH]NC3([CH]2)Cc4ccccc4CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.505
- 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 · 22403329