Molecule card · MolClass #10982
654494
654494: 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
- 654494HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10982
- InChIKey
- LPUPVUOWWXPNAY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)OCCSc3nnnn3(C2CCCCC2)
- Standard InChI
- InChI=1S/C17H24N4O2S/c1-2-22-15-8-10-16(11-9-15)23-12-13-24-17-18-19-20-21(17)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3
- Stored Murcko scaffold
- n1nc(SCCOc2ccccc2)n(n1)C3CCCCC3
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.
- 653222#11000
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.79
- 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 · 654494