Molecule card · MolClass #10842
665005
665005: 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
- 665005HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10842
- InChIKey
- YGUWJKUPNIYZAC-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)c2oc(nc2(C#N))c3ccco3
- Standard InChI
- InChI=1S/C16H13N3O2/c1-19(11-12-6-3-2-4-7-12)16-13(10-17)18-15(21-16)14-8-5-9-20-14/h2-9H,11H2,1H3
- Stored Murcko scaffold
- n1cc(oc1-c2occc2)NCc3ccccc3
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.
- 863113#52327
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 665005