Molecule card · MolClass #10169
3233999
3233999: 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
- 3233999HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10169
- InChIKey
- ZQMPNVTWOMDQPE-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNc2ncncc2(c1ccc(cc1)N(C)C))
- Standard InChI
- InChI=1S/C20H22N4O/c1-24(2)17-10-8-15(9-11-17)18-13-21-14-23-20(18)22-12-16-6-4-5-7-19(16)25-3/h4-11,13-14H,12H2,1-3H3,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c(c1)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.877
- 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 · 3233999