Molecule card · MolClass #10759
702630
702630: 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
- 702630HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10759
- InChIKey
- QDOWIAMDIQTEBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc1c(C)cccc1c3(NCc2ccco2)
- Standard InChI
- InChI=1S/C18H18N2O3/c1-3-22-18(21)15-11-20-16-12(2)6-4-8-14(16)17(15)19-10-13-7-5-9-23-13/h4-9,11H,3,10H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1ccc(NCc2occc2)c3ccccc13
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
- 4
- 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
- 64.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.192
- 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 · 702630