Molecule card · MolClass #49281
24812905
24812905: 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
- 24812905Mitochondrial Fusion · compound_name
- MolClass ID
- 49281
- InChIKey
- HTEVUIFIPQXZPI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCSc1nnc(c(O)n1)c2ccccc2(N)
- Standard InChI
- InChI=1S/C16H22N4OS/c1-2-3-4-5-8-11-22-16-18-15(21)14(19-20-16)12-9-6-7-10-13(12)17/h6-7,9-10H,2-5,8,11,17H2,1H3,(H,18,20,21)
- Stored Murcko scaffold
- n1nc(cnc1)-c2ccccc2
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.
- LOPAC 01311#624
- 1979720#16021
- 7969209#26836
- 4256617#31541
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 24812905