Molecule card · MolClass #35558
17503796
17503796: 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
- 17503796Mitochondrial Fusion · compound_name
- MolClass ID
- 35558
- InChIKey
- BXXDFMGAIGQBSJ-UHFFFAOYSA-N
- Canonical SMILES
- CNc3c(ccc=2c3(=NC1(CCCCC1)[N+]=2([O-])))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H16N4O3/c1-14-11-10(17(19)20)6-5-9-12(11)15-13(16(9)18)7-3-2-4-8-13/h5-6,14H,2-4,7-8H2,1H3
- Stored Murcko scaffold
- N1=c2ccccc2=[NH+]C13CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.86
- 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 · 17503796