Molecule card · MolClass #10462
2059472
2059472: 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
- 2059472HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10462
- InChIKey
- PQXXRAIZSOBPNK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1)S(=O)(=O)N2CCCCCC2
- Standard InChI
- InChI=1S/C16H25NO3S/c1-2-3-14-20-15-8-10-16(11-9-15)21(18,19)17-12-6-4-5-7-13-17/h8-11H,2-7,12-14H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCCCCC2
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.
- 14722576#35350
- Cc1ccc(cc1)S(=O)(=O)N1CCCCCC1#154306
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.597
- 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 · 2059472