Molecule card · MolClass #47524
3711403
3711403: 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
- 3711403Mitochondrial Fusion · compound_name
- MolClass ID
- 47524
- InChIKey
- RUUPDKBUONOQAD-TVXJZBATSA-N
- Canonical SMILES
- CC(C)(C)C(=O)C=C2NC(=O)C(=Cc1ccc(C#N)cc1)S2
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-17(2,3)14(20)9-15-19-16(21)13(22-15)8-11-4-6-12(10-18)7-5-11/h4-9H,1-3H3,(H,19,21)/b13-8+,15-9+
- Stored Murcko scaffold
- S1[CH]N[CH]C1=Cc2ccccc2
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.
- 1913304#11310
- 1918535#13185
- 1920371#13479
- 1936462#16454
- 1932935#17305
- 1945685#17968
- 1940331#18288
- 14744896#42427
- 14744668#42467
- BTB 10821#80860
- CC(C)(C)c1cc(C=C2SC(=S)NC2=O)cc(c1O)C(C)(C)C#151105
- O=C1NC(=S)SC1=Cc1ccc(Cl)cc1Cl#151769
- Clc1cccc(C=C2SC(=O)NC2=O)c1Cl#152356
- Brc1ccccc1C=C1SC(=S)NC1=O#152560
- FC(F)(F)c1cccc(C=C2SC(=O)NC2=O)c1#152570
- Oc1c(Br)cc(cc1Br)C=C1SC(=O)NC1=O#152583
- Cc1ccc(C)c(c1)C=C1SC(=N)NC1=O#153513
- COc1cc(cc(OC)c1OC)C=C1SC(=S)NC1=O#154173
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.823
- 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 · 3711403