Molecule card · MolClass #50934
17414249
17414249: 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
- 17414249Mitochondrial Fusion · compound_name
- MolClass ID
- 50934
- InChIKey
- DSRGSSHFKNEBGB-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N2CCCCCC2
- Standard InChI
- InChI=1S/C14H20N4O5/c19-8-5-15-11-9-13(16-6-3-1-2-4-7-16)14(18(22)23)10-12(11)17(20)21/h9-10,15,19H,1-8H2
- Stored Murcko scaffold
- c1ccc(cc1)N2CCCCCC2
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.
- 777911#10702
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 121.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.152
- 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 · 17414249