Molecule card · MolClass #42579
24807205
24807205: 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
- 24807205Mitochondrial Fusion · compound_name
- MolClass ID
- 42579
- InChIKey
- BXZRVQBJBXCXSK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H7N5O6/c1-21-10(16)6-2-7(14(17)18)9(8(3-6)15(19)20)13-5-11-4-12-13/h2-5H,1H3
- Stored Murcko scaffold
- n1cnn(c1)-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.026
- 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 · 24807205