Molecule card · MolClass #11149
569192
569192: 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
- 569192HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11149
- InChIKey
- XHPQLCFYRGYKAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c1ccccc1)c2C(=O)OCC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C19H15NO4/c1-13-17(18(20-24-13)15-10-6-3-7-11-15)19(22)23-12-16(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3
- Stored Murcko scaffold
- n1occ([CH]OC[CH]c2ccccc2)c1-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.053
- 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 · 569192