Molecule card · MolClass #42336
24782227
24782227: 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
- 24782227Mitochondrial Fusion · compound_name
- MolClass ID
- 42336
- InChIKey
- WWNBPKPNFYJWDG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(Cc1ccc(o1)C(=O)O)c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H11N3O5/c1-6-10(14(17)18)7(2)13(12-6)5-8-3-4-9(19-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1cccn1Cc2occc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.266
- 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 · 24782227