Molecule card · MolClass #9814
6603789
6603789: 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
- 6603789HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9814
- InChIKey
- SWUARLUWKZWEBQ-CLFYSBASSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(O)c(O)c1)OCCc2ccccc2
- Standard InChI
- InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7-
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)CCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.447
- 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 · 6603789