Molecule card · MolClass #45832
4261844
4261844: 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
- 4261844Mitochondrial Fusion · compound_name
- MolClass ID
- 45832
- InChIKey
- DYVWKUVAQABNDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cnn(Cc1ccc(cc1)Cl)c2)C3CCCC3
- Standard InChI
- InChI=1S/C16H18ClN3O/c17-14-7-5-12(6-8-14)10-20-11-15(9-18-20)19-16(21)13-3-1-2-4-13/h5-9,11,13H,1-4,10H2,(H,19,21)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]C3CCCC3
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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.852
- 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 · 4261844