Molecule card · MolClass #10117
3235239
3235239: 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
- 3235239HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10117
- InChIKey
- PAZHTQMPRMMGKJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn4cccc4(C(=O)N3CCC1(CCCN(C1)c2ccccc2)(CC3))
- Standard InChI
- InChI=1S/C21H27N3O/c1-22-13-5-9-19(22)20(25)23-15-11-21(12-16-23)10-6-14-24(17-21)18-7-3-2-4-8-18/h2-5,7-9,13H,6,10-12,14-17H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCCC3(C2)CCN([CH]c4ccc[nH]4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.04
- 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 · 3235239