Molecule card · MolClass #42665
17402443
17402443: 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
- 17402443Mitochondrial Fusion · compound_name
- MolClass ID
- 42665
- InChIKey
- VZESJLNODSAQEW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn3cnc2c3(cc(C)c(C)c2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C17H17N3O3/c1-11-8-15-16(17(12(11)2)20(21)22)18-10-19(15)9-13-4-6-14(23-3)7-5-13/h4-8,10H,9H2,1-3H3
- Stored Murcko scaffold
- n1cn(c2ccccc12)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.801
- 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 · 17402443