Molecule card · MolClass #10068
3238417
3238417: 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
- 3238417HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10068
- InChIKey
- CAHUZYYLADXTHI-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(cc(COCc1ccccc1)c3cccnc23)CN4CCCCC4
- Standard InChI
- InChI=1S/C23H26N2O2/c26-23-19(15-25-12-5-2-6-13-25)14-20(21-10-7-11-24-22(21)23)17-27-16-18-8-3-1-4-9-18/h1,3-4,7-11,14,26H,2,5-6,12-13,15-17H2
- Stored Murcko scaffold
- n1cccc2c1cc(cc2COCc3ccccc3)CN4CCCCC4
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
- 45.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.752
- 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 · 3238417