Molecule card · MolClass #10557
1242782
1242782: 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
- 1242782HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10557
- InChIKey
- ZOOMXEUOHHQYSZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2c(cc(c1cccnc12)Cl)CN3CCOCC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C21H18ClFN2O3/c22-18-12-15(13-25-8-10-27-11-9-25)20(19-17(18)2-1-7-24-19)28-21(26)14-3-5-16(23)6-4-14/h1-7,12H,8-11,13H2
- Stored Murcko scaffold
- n1cccc2ccc(c(O[CH]c3ccccc3)c12)CN4CCOCC4
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
- 51.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.761
- 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 · 1242782