Molecule card · MolClass #9874
5389352
5389352: 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
- 5389352HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9874
- InChIKey
- JLUQYZSTCGMKRZ-ZPHPHTNESA-N
- Canonical SMILES
- COc1cccc(c1)C(O)=C3C(=O)C(=O)N(CCN(C)C)C3(c2ccccn2)
- Standard InChI
- InChI=1S/C21H23N3O4/c1-23(2)11-12-24-18(16-9-4-5-10-22-16)17(20(26)21(24)27)19(25)14-7-6-8-15(13-14)28-3/h4-10,13,18,25H,11-12H2,1-3H3/b19-17-
- Stored Murcko scaffold
- n1ccccc1C2[N][CH][CH]C2=Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.626
- 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 · 5389352