Molecule card · MolClass #10730
738352
738352: 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
- 738352HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10730
- InChIKey
- TUGNTIFUYCUODJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(n3nc(C)cc3(n2))C(F)(F)F
- Standard InChI
- InChI=1S/C15H12F3N3O/c1-9-7-14-19-12(10-3-5-11(22-2)6-4-10)8-13(15(16,17)18)21(14)20-9/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-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.
- 1912010#15683
- 1698103#17078
- CCOC(=O)c1cnn2C(=CC(=Nc21)c1ccc(C)cc1)C(F)(F)F#151132
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 738352