Molecule card · MolClass #10383
2243647
2243647: 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
- 2243647HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10383
- InChIKey
- JHDIOWVNTFKWPS-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)N(Cc2nc(no2)c3ccccc3)C4CCCCC4
- Standard InChI
- InChI=1S/C21H23N3O3S/c25-28(26,19-14-8-3-9-15-19)24(18-12-6-2-7-13-18)16-20-22-21(23-27-20)17-10-4-1-5-11-17/h1,3-5,8-11,14-15,18H,2,6-7,12-13,16H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN(Sc3ccccc3)C4CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.787
- 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 · 2243647