Molecule card · MolClass #38692
17509810
17509810: 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
- 17509810Mitochondrial Fusion · compound_name
- MolClass ID
- 38692
- InChIKey
- UXCAAAPEDUBJNK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCn1cnc(n1)[N+](=O)[O-])Nc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C12H12ClN5O3/c13-9-3-5-10(6-4-9)15-11(19)2-1-7-17-8-14-12(16-17)18(20)21/h3-6,8H,1-2,7H2,(H,15,19)
- Stored Murcko scaffold
- n1cnn(c1)CCC[CH]Nc2ccccc2
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
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.991
- 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 · 17509810