Molecule card · MolClass #11028
651619
651619: 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
- 651619HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11028
- InChIKey
- OYXBTROOZNGONX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nc(N)nc(CN2CCOCC2)n3
- Standard InChI
- InChI=1S/C15H20N6O2/c1-22-12-4-2-11(3-5-12)17-15-19-13(18-14(16)20-15)10-21-6-8-23-9-7-21/h2-5H,6-10H2,1H3,(H3,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCOCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.105
- 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 · 651619