Molecule card · MolClass #10565
1177322
1177322: 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
- 1177322HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10565
- InChIKey
- AZMNDTJDENERFS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNc2oc(COc1ccc(cc1)Br)nc2(C#N))cc3(OC)
- Standard InChI
- InChI=1S/C21H20BrN3O4/c1-26-18-8-3-14(11-19(18)27-2)9-10-24-21-17(12-23)25-20(29-21)13-28-16-6-4-15(22)5-7-16/h3-8,11,24H,9-10,13H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)NCCc3ccccc3
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.
- 1080236#10577
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.9
- 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 · 1177322