Molecule card · MolClass #10034
3240864
3240864: 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
- 3240864HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10034
- InChIKey
- RDWZVFIIQHIFNP-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)CNc2nc(cc(n2)C(F)(F)F)c3ccco3
- Standard InChI
- InChI=1S/C16H11F4N3O/c17-11-5-3-10(4-6-11)9-21-15-22-12(13-2-1-7-24-13)8-14(23-15)16(18,19)20/h1-8H,9H2,(H,21,22,23)
- Stored Murcko scaffold
- n1ccc(nc1NCc2ccccc2)-c3occc3
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.
- 14735442#51594
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.717
- 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 · 3240864