Molecule card · MolClass #50548
17509445
17509445: 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
- 17509445Mitochondrial Fusion · compound_name
- MolClass ID
- 50548
- InChIKey
- HWQZMSDZRRQVFI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CSC4=Nc2ccsc2C(=O)N4(Cc3ccccn3)
- Standard InChI
- InChI=1S/C20H17N3OS2/c1-14-5-7-15(8-6-14)13-26-20-22-17-9-11-25-18(17)19(24)23(20)12-16-4-2-3-10-21-16/h2-11H,12-13H2,1H3
- Stored Murcko scaffold
- n1ccccc1CN2[CH]c3sccc3N=C2SCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.233
- 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 · 17509445