Molecule card · MolClass #11131
644456
644456: 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
- 644456HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11131
- InChIKey
- WSEMVFJAFXTDEW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCc2nnc(o2)SCC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H16N2O3S/c1-13-6-5-9-15(10-13)22-11-17-19-20-18(23-17)24-12-16(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SC[CH]c2ccccc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.859
- 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 · 644456