Molecule card · MolClass #9932
5458227
5458227: 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
- 5458227HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9932
- InChIKey
- GDDPFPHCLQALSU-FMCGGJTJSA-N
- Canonical SMILES
- Fc4cccc(c4(C=NN=C2c3ccccc3(c1ccccc12)))Cl
- Standard InChI
- InChI=1S/C20H12ClFN2/c21-18-10-5-11-19(22)17(18)12-23-24-20-15-8-3-1-6-13(15)14-7-2-4-9-16(14)20/h1-12H/b23-12-
- Stored Murcko scaffold
- N(N=C1c2ccccc2-c3ccccc13)=Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.295
- 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 · 5458227