Molecule card · MolClass #10091
3236611
3236611: 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
- 3236611HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10091
- InChIKey
- PYWSAZSJJTYYLH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1cc(ccc1n2(C))CNC(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C18H19N3O/c1-13-10-15-11-14(8-9-17(15)21(13)2)12-19-18(22)20-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H2,19,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCc2ccc3[nH]ccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.319
- 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 · 3236611