Molecule card · MolClass #11113
646210
646210: 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
- 646210HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11113
- InChIKey
- CMTNYXHIMNMZNX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSc2nnc(o2)c3cccs3
- Standard InChI
- InChI=1S/C13H10N2OS2/c1-2-5-10(6-3-1)9-18-13-15-14-12(16-13)11-7-4-8-17-11/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)-c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.151
- 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 · 646210