Molecule card · MolClass #10468
2052768
2052768: 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
- 2052768HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10468
- InChIKey
- YEQOIPOXVQAWPR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2cc(nc(n2)N3CCOCC3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H16F3N3O2/c1-23-12-4-2-3-11(9-12)13-10-14(16(17,18)19)21-15(20-13)22-5-7-24-8-6-22/h2-4,9-10H,5-8H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1N2CCOCC2)-c3ccccc3
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.
- 2989573#10269
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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 · 2052768