Molecule card · MolClass #11239
3234619
3234619: 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
- 3234619HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11239
- InChIKey
- WVYHQIJTWXPBOQ-GOSISDBHSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(CC2CCCO2))Oc4cccc(c4)Cl)c5ccccc5
- Standard InChI
- InChI=1S/C23H19ClN4O3/c24-16-8-4-9-17(12-16)31-23-25-13-19-21(27-23)28(14-18-10-5-11-30-18)22(29)20(26-19)15-6-2-1-3-7-15/h1-4,6-9,12-13,18H,5,10-11,14H2/t18-/m1/s1
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Oc3ccccc3)CC4OCCC4)c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.004
- 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 · 3234619