Molecule card · MolClass #38283
17508176
17508176: 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
- 17508176Mitochondrial Fusion · compound_name
- MolClass ID
- 38283
- InChIKey
- XGKMKROZJTWHQZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(cc2(NC1CC(O)C(CO)O1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H16N2O5/c1-7-2-3-8(14(17)18)4-9(7)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-16H,5-6H2,1H3
- Stored Murcko scaffold
- O1CCCC1Nc2ccccc2
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.
- 111955-14-7#7714
- 17433746#27282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.003
- 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 · 17508176