Molecule card · MolClass #10446
2998396
2998396: 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
- 2998396HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10446
- InChIKey
- ZUZPKZARUXAZQT-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCOc1ccc(cc1)Cl)c2ccc(cn2)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C19H24ClN3O3S/c1-22(13-14-26-17-7-5-16(20)6-8-17)19-10-9-18(15-21-19)27(24,25)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3
- Stored Murcko scaffold
- n1cc(SN2CCCCC2)ccc1NCCOc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.008
- 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 · 2998396