Molecule card · MolClass #10789
666759
666759: 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
- 666759HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10789
- InChIKey
- WMJIKSKVVSLNIH-UHFFFAOYSA-N
- Canonical SMILES
- CCCc3cc(N1CCCC1)n4nc(C)c(c2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C20H24N4/c1-3-9-17-14-18(23-12-7-8-13-23)24-20(21-17)19(15(2)22-24)16-10-5-4-6-11-16/h4-6,10-11,14H,3,7-9,12-13H2,1-2H3
- Stored Murcko scaffold
- n1ccc(n2ncc(-c3ccccc3)c12)N4CCCC4
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.
- 666600#10798
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.278
- 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 · 666759