Molecule card · MolClass #10633
888605
888605: 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
- 888605HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10633
- InChIKey
- OPXDJFHAXFVCDS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1cccnc1C(=O)N2c4ccccc4(c3ccccc3)
- Standard InChI
- InChI=1S/C19H12N2O2/c22-18-15-10-6-12-20-17(15)19(23)21(18)16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-12H
- Stored Murcko scaffold
- n1cccc2cn(cc12)-c3ccccc3-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 888605