Molecule card · MolClass #11016
652398
652398: 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
- 652398HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11016
- InChIKey
- QYKYLFJKDRCVPJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCc2nnc(o2)SCc3ccccc3Cl
- Standard InChI
- InChI=1S/C16H15ClN4OS2/c1-10-7-11(2)19-15(18-10)23-9-14-20-21-16(22-14)24-8-12-5-3-4-6-13(12)17/h3-7H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)CSc3ncccn3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.902 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.381
- 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 · 652398