Molecule card · MolClass #44985
845884
845884: 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
- 845884Mitochondrial Fusion · compound_name
- MolClass ID
- 44985
- InChIKey
- ZRDXWHJGUPVIMM-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(cc(c1(O))Cl)C3C=4C(=O)CCCC=4(N=C2CCCC(O)=C23)
- Standard InChI
- InChI=1S/C21H22ClNO4/c1-2-27-17-10-11(9-12(22)21(17)26)18-19-13(5-3-7-15(19)24)23-14-6-4-8-16(25)20(14)18/h9-10,18,24,26H,2-8H2,1H3
- Stored Murcko scaffold
- N=1C2=C([CH]CCC2)C(c3ccccc3)C4=CCCCC14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.857 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.003
- 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 · 845884