Molecule card · MolClass #11078
648611
648611: 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
- 648611HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11078
- InChIKey
- KMJJCFKJOLSBKI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nnc(o1)c2cccs2)OC3CCCCC3
- Standard InChI
- InChI=1S/C14H16N2O3S2/c17-12(18-10-5-2-1-3-6-10)9-21-14-16-15-13(19-14)11-7-4-8-20-11/h4,7-8,10H,1-3,5-6,9H2
- Stored Murcko scaffold
- n1nc(oc1SC[CH]OC2CCCCC2)-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
- 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
- 118.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.972
- 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 · 648611