Molecule card · MolClass #11082
648323
648323: 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
- 648323HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11082
- InChIKey
- RWGBHQGHZATKST-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)c2c(C)oc1ccc(cc12)OCc3cc(oc3(C))C(=O)OC
- Standard InChI
- InChI=1S/C21H22O8/c1-12-14(9-18(28-12)20(22)25-4)11-27-15-5-6-17-16(10-15)19(13(2)29-17)21(23)26-8-7-24-3/h5-6,9-10H,7-8,11H2,1-4H3
- Stored Murcko scaffold
- o1ccc(c1)COc2ccc3occc3c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.417
- 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 · 648323