Molecule card · MolClass #10832
665454
665454: 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
- 665454HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10832
- InChIKey
- GYEUGNGUGSIFHW-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(CN1CCN(CC1)c2nc(C)cc(C)c2(C#N)))Cl
- Standard InChI
- InChI=1S/C20H23ClN4O/c1-14-10-15(2)23-20(18(14)12-22)25-8-6-24(7-9-25)13-16-11-17(21)4-5-19(16)26-3/h4-5,10-11H,6-9,13H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(Cc3ccccc3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.192
- 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 · 665454