Molecule card · MolClass #10608
939226
939226: 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
- 939226HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10608
- InChIKey
- GONUUGSZCSXHGE-UHFFFAOYSA-N
- Canonical SMILES
- Nc4nc(CN1CCc2ccccc2(C1))nc(Nc3ccccc3)n4
- Standard InChI
- InChI=1S/C19H20N6/c20-18-22-17(23-19(24-18)21-16-8-2-1-3-9-16)13-25-11-10-14-6-4-5-7-15(14)12-25/h1-9H,10-13H2,(H3,20,21,22,23,24)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3Cc4ccccc4CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.146
- 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 · 939226