Molecule card · MolClass #10981
654617
654617: 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
- 654617HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10981
- InChIKey
- TZSIZLLPYLIISO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc(COc1ccc(cc1)Cl)o2)OC3CCCCC3
- Standard InChI
- InChI=1S/C17H19ClN2O4S/c18-12-6-8-13(9-7-12)22-10-15-19-20-17(24-15)25-11-16(21)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
- Stored Murcko scaffold
- n1nc(oc1SC[CH]OC2CCCCC2)COc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.214
- 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 · 654617