Molecule card · MolClass #45658
17503824
17503824: 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
- 17503824Mitochondrial Fusion · compound_name
- MolClass ID
- 45658
- InChIKey
- AMHGUNHUEWUGEV-UHFFFAOYSA-N
- Canonical SMILES
- CNCCOc1nc(nc(C)c1[N+](=O)[O-])N2CCOCC2
- Standard InChI
- InChI=1S/C12H19N5O4/c1-9-10(17(18)19)11(21-6-3-13-2)15-12(14-9)16-4-7-20-8-5-16/h13H,3-8H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1N2CCOCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.85
- 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 · 17503824