Molecule card · MolClass #43945
17513323
17513323: 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
- 17513323Mitochondrial Fusion · compound_name
- MolClass ID
- 43945
- InChIKey
- PDKYYMQMHAGEKU-LZYBPNLTSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NNC(=O)Cn2nc(C)c(c2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H17N5O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)17-16-8-12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Cn2nccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.885
- 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 · 17513323