Molecule card · MolClass #10611
2222075
2222075: 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
- 2222075HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10611
- InChIKey
- ZVAZVKMDCRYPAQ-UHFFFAOYSA-N
- Canonical SMILES
- CSc2nc(SCc1ccc(F)cc1)sn2
- Standard InChI
- InChI=1S/C10H9FN2S3/c1-14-9-12-10(16-13-9)15-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
- Stored Murcko scaffold
- n1sc(nc1)SCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 2222075