Molecule card · MolClass #40174
17402172
17402172: 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
- 17402172Mitochondrial Fusion · compound_name
- MolClass ID
- 40174
- InChIKey
- ROZNJMOOTMTNFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc2c(ncn2(Cc1ccccc1))c(c3(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O2/c1-11-8-14-15(16(12(11)2)19(20)21)17-10-18(14)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.886
- 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 · 17402172