Molecule card · MolClass #50421
17513262
17513262: 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
- 17513262Mitochondrial Fusion · compound_name
- MolClass ID
- 50421
- InChIKey
- IRZPWLOMSLYPHL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c2nc(nc(N)c2[N+](=O)[O-])Nc3ccc(C)c(C)c3
- Standard InChI
- InChI=1S/C18H24N6O2/c1-11-6-8-23(9-7-11)17-15(24(25)26)16(19)21-18(22-17)20-14-5-4-12(2)13(3)10-14/h4-5,10-11H,6-9H2,1-3H3,(H3,19,20,21,22)
- 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
- 356.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.633
- 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 · 17513262