Molecule card · MolClass #43918
17387250
17387250: 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
- 17387250Mitochondrial Fusion · compound_name
- MolClass ID
- 43918
- InChIKey
- JUOHRCOIKPMPLE-UHFFFAOYSA-N
- Canonical SMILES
- CCCNc3nc(C)nc2c3(cnn2(CCc1ccccc1))
- Standard InChI
- InChI=1S/C17H21N5/c1-3-10-18-16-15-12-19-22(17(15)21-13(2)20-16)11-9-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,18,20,21)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2CCc3ccccc3
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.
- 17387258#43298
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.726
- 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 · 17387250