Molecule card · MolClass #46422
4265777
4265777: 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
- 4265777Mitochondrial Fusion · compound_name
- MolClass ID
- 46422
- InChIKey
- ZCPMKPJIWFOWAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN(C=C1)Cc2ccccc2Cl
- Standard InChI
- InChI=1S/C12H10ClNO/c13-12-4-2-1-3-10(12)9-14-7-5-11(15)6-8-14/h1-8H,9H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=C[CH]C=C2
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.
- 47203090#32049
- 49672184#33775
- COC(=O)C1=CN(Cc2ccc(cc2)C(F)(F)F)C=C(F)C1=O#154509
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.069
- 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 · 4265777