Molecule card · MolClass #10605
943152
943152: 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
- 943152HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10605
- InChIKey
- PUOFENAWFXNNIH-UHFFFAOYSA-N
- Canonical SMILES
- NN3C(=O)c4c1CCCCc1sc4(N=C3(c2cccs2))
- Standard InChI
- InChI=1S/C14H13N3OS2/c15-17-12(10-6-3-7-19-10)16-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5,15H2
- Stored Murcko scaffold
- n1cc2c(nc1-c3sccc3)sc4c2CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.302
- 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 · 943152