Molecule card · MolClass #11064
649259
649259: 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
- 649259HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11064
- InChIKey
- AKPJZWIVEBEZFM-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccccc1)C(c2ccc(F)cc2)c4nnnn4(C3CCCC3)
- Standard InChI
- InChI=1S/C20H22FN5/c1-25(17-7-3-2-4-8-17)19(15-11-13-16(21)14-12-15)20-22-23-24-26(20)18-9-5-6-10-18/h2-4,7-8,11-14,18-19H,5-6,9-10H2,1H3
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCC2)C(Nc3ccccc3)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.134
- 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 · 649259