Molecule card · MolClass #11052
650249
650249: 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
- 650249HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11052
- InChIKey
- TURNYEDEOBNEKJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2CC(=O)Oc1ccccc12)OCC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2
- Stored Murcko scaffold
- O1[CH]CN(c2ccccc12)C[CH]OC[CH]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.
- 660251#10933
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
- 72.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.662
- 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 · 650249