Molecule card · MolClass #50020
22407624
22407624: 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
- 22407624Mitochondrial Fusion · compound_name
- MolClass ID
- 50020
- InChIKey
- HXSAHKKWGGPJGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)CCCOc1ccc(cc1Cl)Cl)Nc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C18H16Cl3NO4/c19-12-3-1-4-14(9-12)22-17(23)11-26-18(24)5-2-8-25-16-7-6-13(20)10-15(16)21/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,23)
- Stored Murcko scaffold
- O([CH]CCCOc1ccccc1)C[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.683 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.76
- 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 · 22407624