Molecule card · MolClass #10737
717861
717861: 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
- 717861HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10737
- InChIKey
- LLCJPEYFAZGWET-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)sc2ncnc(c12)SCc3ccco3
- Standard InChI
- InChI=1S/C13H12N2OS2/c1-8-9(2)18-13-11(8)12(14-7-15-13)17-6-10-4-3-5-16-10/h3-5,7H,6H2,1-2H3
- Stored Murcko scaffold
- n1cnc(SCc2occc2)c3ccsc13
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.
- 49724850#30860
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.598
- 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.
HSP90 PPI Inhibition
Dataset #9 · 717861