Molecule card · MolClass #9767
11972596
11972596: 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
- 11972596HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9767
- InChIKey
- GLFJCEVWKWQSJP-SVSBNMDMSA-N
- Canonical SMILES
- C=C1c4cccc(O)c4(C(O)=C2C(=O)C3(O)(C(=O)C(=C(N)O)C(=O)C(C3(C(O)C12))N(C)C))
- Standard InChI
- InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13+/t10-,14-,15+,17+,22-/m1/s1
- Stored Murcko scaffold
- c1ccc2[CH]C3C(=Cc2c1)[CH]C4[CH][CH][CH]CC4C3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.174
- 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 · 11972596