Molecule card · MolClass #10911
662316
662316: 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
- 662316HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10911
- InChIKey
- DSWFWEDREFNQFH-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1SCC(=O)Nc2ccc(F)cc2)c3ccccn3
- Standard InChI
- InChI=1S/C15H13FN6OS/c16-10-4-6-11(7-5-10)19-13(23)9-24-15-21-20-14(22(15)17)12-3-1-2-8-18-12/h1-8H,9,17H2,(H,19,23)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)-c3ncccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.588
- 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 · 662316