Molecule card · MolClass #10516
1304906
1304906: 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
- 1304906HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10516
- InChIKey
- QJGUTMFKTDMGKB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1ccc2OCOc2(c1))c3ccc(cc3)S(=O)(=O)N4CCCC4
- Standard InChI
- InChI=1S/C19H19NO6S/c21-19(24-12-14-3-8-17-18(11-14)26-13-25-17)15-4-6-16(7-5-15)27(22,23)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2
- Stored Murcko scaffold
- O([CH]c1ccc(SN2CCCC2)cc1)Cc3ccc4OCOc4c3
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
- 5
- 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
- 90.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.751
- 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 · 1304906