Molecule card · MolClass #48671
17410339
17410339: 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
- 17410339Mitochondrial Fusion · compound_name
- MolClass ID
- 48671
- InChIKey
- DIZPSQDTBTVPMP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cccn3
- Standard InChI
- InChI=1S/C18H16N4O3/c1-12-4-6-15(10-13(12)2)20-18(23)14-5-7-16(17(11-14)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1cccn1-c2ccc(cc2)[CH]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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.9
- 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 · 17410339