Molecule card · MolClass #50171
22403616
22403616: 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
- 22403616Mitochondrial Fusion · compound_name
- MolClass ID
- 50171
- InChIKey
- OUZYWMFITSKIIE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1ccc(cc1Cl)Cl)N2CC=C(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C20H20Cl2N2O/c1-14(20(25)23-19-8-7-17(21)13-18(19)22)24-11-9-16(10-12-24)15-5-3-2-4-6-15/h2-9,13-14H,10-12H2,1H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2CC=C(c3ccccc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.684
- 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 · 22403616