Molecule card · MolClass #11038
651077
651077: 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
- 651077HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11038
- InChIKey
- WHWQCSJKTKQOHR-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(OCCCn2c(C)c(C#N)c1ccccc12)
- Standard InChI
- InChI=1S/C20H20N2O2/c1-15-17(14-21)16-8-3-4-9-18(16)22(15)12-7-13-24-20-11-6-5-10-19(20)23-2/h3-6,8-11H,7,12-13H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCn2ccc3ccccc32
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.
- 14737979#51550
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.088
- 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 · 651077