Molecule card · MolClass #10487
1848820
1848820: 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
- 1848820HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10487
- InChIKey
- YEQQSYNQFNIVQJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3noc(CCCOc2ccccc2)n3
- Standard InChI
- InChI=1S/C19H20N2O4/c1-22-16-11-10-14(13-17(16)23-2)19-20-18(25-21-19)9-6-12-24-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CCCOc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.864
- 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 · 1848820