Molecule card · MolClass #45835
17514686
17514686: 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
- 17514686Mitochondrial Fusion · compound_name
- MolClass ID
- 45835
- InChIKey
- ZPDATESGWGRHTE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3=NC(=O)c2cc(ccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H11N3O3/c1-9-2-4-10(5-3-9)16-14-12-7-6-11(18(20)21)8-13(12)15(19)17-14/h2-8H,1H3,(H,16,17,19)
- Stored Murcko scaffold
- N=1[CH]c2ccccc2C1Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.594
- 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 · 17514686