Molecule card · MolClass #45364
17411739
17411739: 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
- 17411739Mitochondrial Fusion · compound_name
- MolClass ID
- 45364
- InChIKey
- DPWGRICXIABTCU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(CC(=O)Nc2nc1ccccc1s2)c(C)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H13N5O3S/c1-8-13(19(21)22)9(2)18(17-8)7-12(20)16-14-15-10-5-3-4-6-11(10)23-14/h3-6H,7H2,1-2H3,(H,15,16,20)
- Stored Murcko scaffold
- n1cccn1C[CH]Nc2nc3ccccc3s2
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.
- 17413893#40228
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 131.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.878
- 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 · 17411739