Molecule card · MolClass #10126
3234905
3234905: 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
- 3234905HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10126
- InChIKey
- XYPAWFDLIFQIJN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN3CCCC1(CCN(CC1)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C3
- Standard InChI
- InChI=1S/C22H28F6N2O/c1-15(2)13-29-7-3-4-20(14-29)5-8-30(9-6-20)19(31)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10-12,15H,3-9,13-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCC3(CNCCC3)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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.566
- 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 · 3234905