Molecule card · MolClass #42537
17403442
17403442: 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
- 17403442Mitochondrial Fusion · compound_name
- MolClass ID
- 42537
- InChIKey
- HJHZBRQYGANODP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC(=O)NCc1ccccc1)c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H16N4O3/c1-10-14(18(20)21)11(2)17(16-10)9-13(19)15-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,19)
- Stored Murcko scaffold
- n1cccn1C[CH]NCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.113
- 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 · 17403442