Molecule card · MolClass #10437
2123447
2123447: 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
- 2123447HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10437
- InChIKey
- JQNJOSCVCGYASE-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN=C(CC1)Nc3nnc(SCc2ccccc2)s3
- Standard InChI
- InChI=1S/C15H18N4S2/c1-3-7-12(8-4-1)11-20-15-19-18-14(21-15)17-13-9-5-2-6-10-16-13/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17,18)
- Stored Murcko scaffold
- n1nc(sc1SCc2ccccc2)NC3=NCCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.911
- 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 · 2123447