Molecule card · MolClass #50305
17517072
17517072: 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
- 17517072Mitochondrial Fusion · compound_name
- MolClass ID
- 50305
- InChIKey
- QLCAKUNZTPOGDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(CSc2nnc(Nc1ccc(C)cc1(C))s2))C(C)=O
- Standard InChI
- InChI=1S/C20H21N3O2S2/c1-12-5-7-17(13(2)9-12)21-19-22-23-20(27-19)26-11-16-10-15(14(3)24)6-8-18(16)25-4/h5-10H,11H2,1-4H3,(H,21,22)
- Stored Murcko scaffold
- n1nc(sc1SCc2ccccc2)Nc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.16
- 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 · 17517072