Molecule card · MolClass #10857
664492
664492: 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
- 664492HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10857
- InChIKey
- GQTJSAKJPXYNHI-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ccc3OC(=O)C=C(CN(C)Cc1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C20H21NO2/c1-3-15-9-10-19-18(11-15)17(12-20(22)23-19)14-21(2)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)CNCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.091
- 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 · 664492