Molecule card · MolClass #10057
3239368
3239368: 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
- 3239368HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10057
- InChIKey
- KFPJQBNZNLJKJG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CC(CC2(=O))C(=O)NCc3ccccn3
- Standard InChI
- InChI=1S/C19H21N3O3/c1-25-17-7-5-14(6-8-17)12-22-13-15(10-18(22)23)19(24)21-11-16-4-2-3-9-20-16/h2-9,15H,10-13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2C[CH]N(Cc3ccccc3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.844
- 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 · 3239368