Molecule card · MolClass #10794
666663
666663: 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
- 666663HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10794
- InChIKey
- BPQXIOGNYWQLCG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=2C(=O)C=C(C)N(Nc1nc(C)cc(C)n1)C=2(O)
- Standard InChI
- InChI=1S/C14H16N4O3/c1-7-5-8(2)16-14(15-7)17-18-9(3)6-11(20)12(10(4)19)13(18)21/h5-6,21H,1-4H3,(H,15,16,17)
- Stored Murcko scaffold
- n1cccnc1NN2C=C[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.776
- 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 · 666663