Molecule card · MolClass #42677
24790141
24790141: 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
- 24790141Mitochondrial Fusion · compound_name
- MolClass ID
- 42677
- InChIKey
- WDNYVUHYGPZUQZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)Nc3cc(c2nonc2c3[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-2-6(4-7)13(19)20/h1-5,15H,(H,19,20)
- Stored Murcko scaffold
- n1onc2cc(ccc12)Nc3ccccc3
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.
- 1973592#18375
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.672 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.871
- 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 · 24790141