Molecule card · MolClass #47624
7975378
7975378: 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
- 7975378Mitochondrial Fusion · compound_name
- MolClass ID
- 47624
- InChIKey
- BQDXEFOCFJIGIA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2c(C)cc(C)c(CSc1nc(C)cc(O)n1)c2(C)
- Standard InChI
- InChI=1S/C17H20N2O2S/c1-9-6-10(2)16(13(5)20)12(4)14(9)8-22-17-18-11(3)7-15(21)19-17/h6-7H,8H2,1-5H3,(H,18,19,21)
- Stored Murcko scaffold
- n1cccnc1SCc2ccccc2
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.
- 1985650#16348
- 1909601#17811
- 17411236#30002
- 4257046#40768
- 17505388#41254
- 17410955#51031
- CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1#154504
- COC(=O)c1ccccc1CSc1nccc(n1)C(F)(F)F#154508
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.83
- 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 · 7975378