Molecule card · MolClass #10448
2095591
2095591: 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
- 2095591HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10448
- InChIKey
- WWECCYNEBMTHCK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCCOC(=O)c2cccs2
- Standard InChI
- InChI=1S/C14H14O4S/c1-16-11-4-6-12(7-5-11)17-8-9-18-14(15)13-3-2-10-19-13/h2-7,10H,8-9H2,1H3
- Stored Murcko scaffold
- O([CH]c1sccc1)CCOc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.662
- 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 · 2095591