Molecule card · MolClass #10602
951764
951764: 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
- 951764HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10602
- InChIKey
- XRLJHAXZJSSBGD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cn(CCOc1ccccc1)c3ccccc23
- Standard InChI
- InChI=1S/C18H17NO3/c1-21-18(20)16-13-19(17-10-6-5-9-15(16)17)11-12-22-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)CCn2ccc3ccccc32
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.
- 4242597#32788
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.06
- 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 · 951764