Molecule card · MolClass #9957
3561164
3561164: 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
- 3561164HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9957
- InChIKey
- DSLDRNSDVGXMPU-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2=C(N)N(c1ccc(cc1)Br)C(=S)S2
- Standard InChI
- InChI=1S/C10H8BrN3OS2/c11-5-1-3-6(4-2-5)14-8(12)7(9(13)15)17-10(14)16/h1-4H,12H2,(H2,13,15)
- Stored Murcko scaffold
- S1C=CN([CH]1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.373
- 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 · 3561164