Molecule card · MolClass #10345
2594659
2594659: 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
- 2594659HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10345
- InChIKey
- FFQOWPRCENHZOP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc(NC(=O)c1ccc2ccccc2(c1))o3
- Standard InChI
- InChI=1S/C14H11N3O2/c1-9-16-17-14(19-9)15-13(18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,15,17,18)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccc3ccccc3c2
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
- 4
- 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
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.904
- 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 · 2594659