Molecule card · MolClass #10548
1246981
1246981: 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
- 1246981HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10548
- InChIKey
- AVIFZYFFLFOKAI-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)N1CCN(CC1)C(=O)c2csc3ccccc23
- Standard InChI
- InChI=1S/C14H16N2O3S2/c1-21(18,19)16-8-6-15(7-9-16)14(17)12-10-20-13-5-3-2-4-11(12)13/h2-5,10H,6-9H2,1H3
- Stored Murcko scaffold
- s1cc([CH]N2CCNCC2)c3ccccc13
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
- 5
- 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
- 94.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.499
- 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 · 1246981