Molecule card · MolClass #10979
654955
654955: 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
- 654955HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10979
- InChIKey
- VJLXCXYDRATFPQ-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c2c(N)c1c(cc(nc1s2)c3cccs3)c4ccccc4
- Standard InChI
- InChI=1S/C18H14N2O2S3/c1-25(21,22)18-16(19)15-12(11-6-3-2-4-7-11)10-13(20-17(15)24-18)14-8-5-9-23-14/h2-10H,19H2,1H3
- Stored Murcko scaffold
- n1c2sccc2c(cc1-c3sccc3)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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 · 654955