Molecule card · MolClass #50420
17513049
17513049: 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
- 17513049Mitochondrial Fusion · compound_name
- MolClass ID
- 50420
- InChIKey
- DNZWSDLPVBGUJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc2nc(N)c(c(n2)N3CCCC(C)C3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H22N6O2/c1-11-5-3-7-13(9-11)19-17-20-15(18)14(23(24)25)16(21-17)22-8-4-6-12(2)10-22/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H3,18,19,20,21)
- Stored Murcko scaffold
- n1ccc(nc1Nc2ccccc2)N3CCCCC3
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
- 5
- 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
- 110.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.985
- 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 · 17513049