Molecule card · MolClass #10772
673661
673661: 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
- 673661HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10772
- InChIKey
- XHARXDVWMOJJMT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccc(CSc2nc1ccccc1s2)o3
- Standard InChI
- InChI=1S/C14H11NO3S2/c1-17-13(16)11-7-6-9(18-11)8-19-14-15-10-4-2-3-5-12(10)20-14/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)SCc3occc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.397
- 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 · 673661