Molecule card · MolClass #45836
17516871
17516871: 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
- 17516871Mitochondrial Fusion · compound_name
- MolClass ID
- 45836
- InChIKey
- SQEARIZIRGNLQE-MDZDMXLPSA-N
- Canonical SMILES
- Cc2ccc(c(NC(=O)COC(=O)CNS(=O)(=O)C=Cc1ccccc1)c2Cl)Cl
- Standard InChI
- InChI=1S/C19H18Cl2N2O5S/c1-13-7-8-15(20)19(18(13)21)23-16(24)12-28-17(25)11-22-29(26,27)10-9-14-5-3-2-4-6-14/h2-10,22H,11-12H2,1H3,(H,23,24)/b10-9+
- Stored Murcko scaffold
- O([CH]CNSC=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.384
- 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 · 17516871