Molecule card · MolClass #11132
644442
644442: 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
- 644442HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11132
- InChIKey
- AQJOPZLWPJXKQC-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc2cccc1cccnc12)c3ccc(cc3)S(=O)(=O)N4CCCC4
- Standard InChI
- InChI=1S/C19H19N3O4S2/c23-27(24,21-18-7-3-5-15-6-4-12-20-19(15)18)16-8-10-17(11-9-16)28(25,26)22-13-1-2-14-22/h3-12,21H,1-2,13-14H2
- Stored Murcko scaffold
- n1cccc2cccc(NSc3ccc(SN4CCCC4)cc3)c12
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.412
- 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 · 644442