Molecule card · MolClass #9824
6069552
6069552: 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
- 6069552HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9824
- InChIKey
- KCGLTUBCAGZLHP-XYOKQWHBSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(O)c(O)c1)C(=O)OCCc2cccs2
- Standard InChI
- InChI=1S/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2/b12-8+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)CCc2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 6069552