Molecule card · MolClass #10044
3239961
3239961: 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
- 3239961HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10044
- InChIKey
- PLUYJPLWISWPBS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N3CCC(CNC(=O)Nc2ccc(cc2(OC))OC)C3
- Standard InChI
- InChI=1S/C21H27N3O4/c1-26-17-6-4-16(5-7-17)24-11-10-15(14-24)13-22-21(25)23-19-9-8-18(27-2)12-20(19)28-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,22,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCC2CN(c3ccccc3)CC2
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.
- K788-2054#25008
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 3239961