Molecule card · MolClass #9788
6603870
6603870: 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
- 6603870HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9788
- InChIKey
- QISBNGLMCHHHFG-IWQZZHSRSA-N
- Canonical SMILES
- O=C2C=C(O)OC(C=Cc1ccc(O)c(O)c1)=C2
- Standard InChI
- InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,15-17H/b3-1-
- Stored Murcko scaffold
- O1C=C[CH]C=C1C=Cc2ccccc2
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.
- 51325-91-8#6710
- 51325-91-8#7557
- 5353671#9564
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 6603870