Molecule card · MolClass #10042
3240023
3240023: 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
- 3240023HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10042
- InChIKey
- JWNWDVCMUOPRJK-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)NCc2ccccn2
- Standard InChI
- InChI=1S/C14H14N2O3/c1-9-7-12(17)19-10(2)13(9)14(18)16-8-11-5-3-4-6-15-11/h3-7H,8H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2=CO[CH]C=C2
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.
- 860763#43570
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.916
- 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 · 3240023