Molecule card · MolClass #42840
22406299
22406299: 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
- 22406299Mitochondrial Fusion · compound_name
- MolClass ID
- 42840
- InChIKey
- BIBRGNMMVSMOLC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(cnc(NC(=O)COC(=O)CCC(=O)c1cccs1)c2Cl)Cl
- Standard InChI
- InChI=1S/C16H14Cl2N2O4S/c1-9-10(17)7-19-16(15(9)18)20-13(22)8-24-14(23)5-4-11(21)12-3-2-6-25-12/h2-3,6-7H,4-5,8H2,1H3,(H,19,20,22)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]CC[CH]c2sccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.336
- 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 · 22406299