Molecule card · MolClass #36364
24794351
24794351: 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
- 24794351Mitochondrial Fusion · compound_name
- MolClass ID
- 36364
- InChIKey
- XYJPKUCILBDKBY-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)Nc2ccc(cc2(N=1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H15N3O2/c1-8-7-12(2,3)14-10-5-4-9(15(16)17)6-11(10)13-8/h4-6,14H,7H2,1-3H3
- Stored Murcko scaffold
- N1=CCCNc2ccccc12
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.
- 22413348#28864
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.878
- 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 · 24794351