Molecule card · MolClass #50170
22405386
22405386: 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
- 22405386Mitochondrial Fusion · compound_name
- MolClass ID
- 50170
- InChIKey
- BHZKSIOCAKZNTM-CAPFRKAQSA-N
- Canonical SMILES
- C=C(C)C1CC=C(C)C(C1)=NNC(=O)COc2ccccc2Cl
- Standard InChI
- InChI=1S/C18H21ClN2O2/c1-12(2)14-9-8-13(3)16(10-14)20-21-18(22)11-23-17-7-5-4-6-15(17)19/h4-8,14H,1,9-11H2,2-3H3,(H,21,22)/b20-16+
- Stored Murcko scaffold
- N(N[CH]COc1ccccc1)=C2C=CCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.336
- 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 · 22405386