Molecule card · MolClass #10770
675343
675343: 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
- 675343HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10770
- InChIKey
- BLXVKEMHSWUZEB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2ccccc12)SCc3c(C)noc3(C)
- Standard InChI
- InChI=1S/C16H16N2OS/c1-10-8-16(17-15-7-5-4-6-13(10)15)20-9-14-11(2)18-19-12(14)3/h4-8H,9H2,1-3H3
- Stored Murcko scaffold
- n1occ(c1)CSc2nc3ccccc3cc2
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.
- 2067470#17111
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · 675343