Molecule card · MolClass #11122
645335
645335: 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
- 645335HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11122
- InChIKey
- XHGWFQFQHFILFW-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(O)=C(C(=O)NCCc1ccccc1)C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C20H20N2O3/c1-2-22-16-11-7-6-10-15(16)18(23)17(20(22)25)19(24)21-13-12-14-8-4-3-5-9-14/h3-11,25H,2,12-13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C2=CNc3ccccc3[CH]2
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.
- 828350#10670
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.08
- 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 · 645335