Molecule card · MolClass #9777
6604668
6604668: 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
- 6604668HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9777
- InChIKey
- HLUCICHZHWJHLL-MRXNPFEDSA-N
- Canonical SMILES
- O=C2C=C3CC4(O)(COc1c(O)c(O)ccc1C4(=C3(C=C2(O))))
- Standard InChI
- InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2C3=c4ccccc4CC3C1
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.
- 1009367#14805
- O=C1C=C2CC3(O)COc4cc(O)ccc4C3=C2C=C1O#155581
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.425
- 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 · 6604668