Molecule card · MolClass #46671
24820868
24820868: 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
- 24820868Mitochondrial Fusion · compound_name
- MolClass ID
- 46671
- InChIKey
- BENNNZWIYSFIIK-CNHKJKLMSA-N
- Canonical SMILES
- Cc1cc(c(C)cc1c3ccc(C=NNC(=O)Cn2nnnc2(N))o3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H16N8O4/c1-9-6-13(24(26)27)10(2)5-12(9)14-4-3-11(28-14)7-18-19-15(25)8-23-16(17)20-21-22-23/h3-7H,8H2,1-2H3,(H,19,25)(H2,17,20,22)/b18-7+
- Stored Murcko scaffold
- n1ncn(n1)C[CH]NN=Cc2oc(cc2)-c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.832
- 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 · 24820868