Molecule card · MolClass #10393
2227226
2227226: 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
- 2227226HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10393
- InChIKey
- GPMDYHKFDVDMLK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccccc1)c3cccc2cccnc23
- Standard InChI
- InChI=1S/C16H11NO2/c18-16(19-13-8-2-1-3-9-13)14-10-4-6-12-7-5-11-17-15(12)14/h1-11H
- Stored Murcko scaffold
- n1cccc2cccc([CH]Oc3ccccc3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.627
- 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 · 2227226