Molecule card · MolClass #10814
666077
666077: 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
- 666077HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10814
- InChIKey
- OWSXIYMQTISKLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2c(nnc2SCC(N)=O)c3ccccn3
- Standard InChI
- InChI=1S/C16H15N5OS/c1-11-5-7-12(8-6-11)21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n(c1)-c3ccccc3
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
- 5
- 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
- 111.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.287
- 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 · 666077