Molecule card · MolClass #48330
863917
863917: 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
- 863917Mitochondrial Fusion · compound_name
- MolClass ID
- 48330
- InChIKey
- QERMCNMDQTUPII-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N2CCC3(O)(CCCCC3(C2))
- Standard InChI
- InChI=1S/C20H30N2O4S/c1-3-18(21-27(25,26)17-9-7-15(2)8-10-17)19(23)22-13-12-20(24)11-5-4-6-16(20)14-22/h7-10,16,18,21,24H,3-6,11-14H2,1-2H3
- Stored Murcko scaffold
- S(NC[CH]N1CCC2CCCCC2C1)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.641
- 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 · 863917