Molecule card · MolClass #42755
4256911
4256911: 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
- 4256911Mitochondrial Fusion · compound_name
- MolClass ID
- 42755
- InChIKey
- QEEIYTFWZSCOSS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=CC=C4C2CC(CN(Cc1cccc(c1Cl)Cl)C2)CN34
- Standard InChI
- InChI=1S/C18H18Cl2N2O/c19-15-4-1-3-13(18(15)20)10-21-8-12-7-14(11-21)16-5-2-6-17(23)22(16)9-12/h1-6,12,14H,7-11H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2CC3C4=CC=C[CH]N4CC(C2)C3
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.
- ZINC20503296#23819
- 7973781#47309
- CCN(CC)c1ccc(CN2CC3CC(C2)C2=CC=CC(=O)N2C3)cc1#153511
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.942
- 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 · 4256911