Molecule card · MolClass #11144
597363
597363: 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
- 597363HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11144
- InChIKey
- AABQOSHDRSWHSN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2cc(OC(C)=O)c1nonc1c2(OC(C)=O)
- Standard InChI
- InChI=1S/C12H11N3O6/c1-5(16)13-8-4-9(19-6(2)17)10-11(15-21-14-10)12(8)20-7(3)18/h4H,1-3H3,(H,13,16)
- Stored Murcko scaffold
- n1onc2ccccc12
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.
- 379416#11163
- 1921467#15407
- 856173#27842
- 26669387#28514
- 24811430#41515
- 864791#41689
- 865153#41936
- 7973714#43474
- Nc1ccc2nonc2c1N#154539
- NC(=S)c1ccc2nonc2c1#154606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.496
- 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 · 597363