Molecule card · MolClass #9806
6602958
6602958: 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
- 6602958HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9806
- InChIKey
- QEWSBKDMGYPSBU-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3cccc(OCC(O)CNCc1ccccn1)c3(O2))
- Standard InChI
- InChI=1S/C19H24N2O3/c1-19(2)10-14-6-5-8-17(18(14)24-19)23-13-16(22)12-20-11-15-7-3-4-9-21-15/h3-9,16,20,22H,10-13H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1CNCCCOc2cccc3c2OCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.796
- 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 · 6602958