Molecule card · MolClass #50754
17433282
17433282: 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
- 17433282Mitochondrial Fusion · compound_name
- MolClass ID
- 50754
- InChIKey
- ONPLRFHNPZGXQL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=C1C2CCC1C3C(=O)N(C(=O)C23)c5nc(c4ccccc4)c(C)s5
- Standard InChI
- InChI=1S/C22H22N2O2S/c1-11(2)16-14-9-10-15(16)18-17(14)20(25)24(21(18)26)22-23-19(12(3)27-22)13-7-5-4-6-8-13/h4-8,14-15,17-18H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N3[CH]C4C5[CH]C(CC5)C4[CH]3
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.
- 17401167#35204
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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 · 17433282