Molecule card · MolClass #50139
22405595
22405595: 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
- 22405595Mitochondrial Fusion · compound_name
- MolClass ID
- 50139
- InChIKey
- FQHGDQCBAQOOEQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1ccccc1)C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl
- Standard InChI
- InChI=1S/C18H17Cl2NO3/c1-2-16(12-6-4-3-5-7-12)18(23)24-11-17(22)21-15-9-13(19)8-14(20)10-15/h3-10,16H,2,11H2,1H3,(H,21,22)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.535
- 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 · 22405595