Molecule card · MolClass #10906
662401
662401: 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
- 662401HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10906
- InChIKey
- BIBQAFGYQABATM-UDWIEESQSA-N
- Canonical SMILES
- Nc4nc1ccccc1n4(N=Cc2ccc(o2)c3ccccc3)
- Standard InChI
- InChI=1S/C18H14N4O/c19-18-21-15-8-4-5-9-16(15)22(18)20-12-14-10-11-17(23-14)13-6-2-1-3-7-13/h1-12H,(H2,19,21)/b20-12+
- Stored Murcko scaffold
- n1cn(N=Cc2oc(cc2)-c3ccccc3)c4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 662401