Molecule card · MolClass #50023
22408208
22408208: 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
- 22408208Mitochondrial Fusion · compound_name
- MolClass ID
- 50023
- InChIKey
- QAWRKXTYLIAHNC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cc(cc(c1)Cl)Cl)C(OC(=O)C2=COCCO2)c3ccccc3
- Standard InChI
- InChI=1S/C19H15Cl2NO5/c20-13-8-14(21)10-15(9-13)22-18(23)17(12-4-2-1-3-5-12)27-19(24)16-11-25-6-7-26-16/h1-5,8-11,17H,6-7H2,(H,22,23)
- Stored Murcko scaffold
- O1C=C(OCC1)[CH]OC([CH]Nc2ccccc2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.104
- 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 · 22408208