Molecule card · MolClass #41256
14739928
14739928: 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
- 14739928Mitochondrial Fusion · compound_name
- MolClass ID
- 41256
- InChIKey
- HPTMVJJGWMHTLN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC2ON(C)C(=O)N2(c1ccc(cc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H15N3O6/c1-3-21-12(17)8-11-15(13(18)14(2)22-11)9-4-6-10(7-5-9)16(19)20/h4-7,11H,3,8H2,1-2H3
- Stored Murcko scaffold
- [N]1OCN([CH]1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.249
- 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 · 14739928