Molecule card · MolClass #10847
664788
664788: 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
- 664788HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10847
- InChIKey
- ZHXAAIPSGHPYMM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2nc(C#N)c(o2)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C21H20N4O2/c1-26-19-10-6-5-9-17(19)20-23-18(15-22)21(27-20)25-13-11-24(12-14-25)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
- Stored Murcko scaffold
- n1cc(oc1-c2ccccc2)N3CCN(c4ccccc4)CC3
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.
- 663652#10878
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.519
- 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 · 664788