Molecule card · MolClass #50558
17509207
17509207: 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
- 17509207Mitochondrial Fusion · compound_name
- MolClass ID
- 50558
- InChIKey
- WXDBDIBSDPSGFX-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc(SCC(=O)N2c1ccccc1C(C)(CC2(C)(C))c3ccc(cc3)Cl)s4
- Standard InChI
- InChI=1S/C23H24ClN3OS2/c1-15-25-26-21(30-15)29-13-20(28)27-19-8-6-5-7-18(19)23(4,14-22(27,2)3)16-9-11-17(24)12-10-16/h5-12H,13-14H2,1-4H3
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]N2c3ccccc3C(c4ccccc4)CC2
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.
- 17507031#50619
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.042 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.636
- 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 · 17509207