Molecule card · MolClass #10725
750538
750538: 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
- 750538HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10725
- InChIKey
- UGWOJXZJIZUKDP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)NC(c2ccccn2)=S
- Standard InChI
- InChI=1S/C11H9N3S/c15-11(9-5-1-3-7-12-9)14-10-6-2-4-8-13-10/h1-8H,(H,13,14,15)
- Stored Murcko scaffold
- n1ccccc1[CH]Nc2ncccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.819
- 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 · 750538