Molecule card · MolClass #10006
3242810
3242810: 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
- 3242810HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10006
- InChIKey
- ZPJRWICTQQZYDM-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(cc(COCc1ccccc1)c3cccnc23)CN4CCOCC4
- Standard InChI
- InChI=1S/C22H24N2O3/c25-22-18(14-24-9-11-26-12-10-24)13-19(20-7-4-8-23-21(20)22)16-27-15-17-5-2-1-3-6-17/h1-8,13,25H,9-12,14-16H2
- Stored Murcko scaffold
- n1cccc2c1cc(cc2COCc3ccccc3)CN4CCOCC4
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
- 5
- 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
- 54.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.488
- 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 · 3242810