Molecule card · MolClass #52449
852766
852766: 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
- 852766Mitochondrial Fusion · compound_name
- MolClass ID
- 52449
- InChIKey
- UTEUGHYEQFYZNN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(n1)NS(=O)(=O)c2ccc(cc2)NC=C3C(=O)CC(C)(C)CC3(=O)
- Standard InChI
- InChI=1S/C20H22N4O4S/c1-13-8-9-21-19(23-13)24-29(27,28)15-6-4-14(5-7-15)22-12-16-17(25)10-20(2,3)11-18(16)26/h4-9,12,22H,10-11H2,1-3H3,(H,21,23,24)
- Stored Murcko scaffold
- n1cccnc1NSc2ccc(cc2)NC=C3[CH]CCC[CH]3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.915
- 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 · 852766