Molecule card · MolClass #49985
22409859
22409859: 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
- 22409859Mitochondrial Fusion · compound_name
- MolClass ID
- 49985
- InChIKey
- PQAKPTKEEHCJHD-SILNSSARSA-N
- Canonical SMILES
- NS(=O)(=O)c3ccc(NN=C2CCCCC2(C1CCCCC1))c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H26N4O4S/c19-27(25,26)14-10-11-17(18(12-14)22(23)24)21-20-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h10-13,15,21H,1-9H2,(H2,19,25,26)/b20-16-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2CCCCC2C3CCCCC3
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
- 5
- 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
- 136.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.489
- 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 · 22409859