Molecule card · MolClass #10754
707117
707117: 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
- 707117HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10754
- InChIKey
- AIWGSZGJPSCRBJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4noc(CSc3nnnn3(c2ccccc2))n4
- Standard InChI
- InChI=1S/C16H12N6OS/c1-3-7-12(8-4-1)15-17-14(23-19-15)11-24-16-18-20-21-22(16)13-9-5-2-6-10-13/h1-10H,11H2
- Stored Murcko scaffold
- n1nc(SCc2nc(no2)-c3ccccc3)n(n1)-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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · 707117