Molecule card · MolClass #10693
789911
789911: 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
- 789911HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10693
- InChIKey
- BCHOMUPYRASOLK-LDADJPATSA-N
- Canonical SMILES
- c1ccc4c(c1)c2ccccc2n4(N=Cc3ccco3)
- Standard InChI
- InChI=1S/C17H12N2O/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)19(16)18-12-13-6-5-11-20-13/h1-12H/b18-12+
- Stored Murcko scaffold
- N(=Cc1occc1)n2c3ccccc3c4ccccc42
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.159
- 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 · 789911