Molecule card · MolClass #10867
664166
664166: 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
- 664166HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10867
- InChIKey
- XKCNREGXLZBYQU-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCCc1nnc(o1)SCC(=O)Nc2ncc(C)s2)cc3
- Standard InChI
- InChI=1S/C18H20N4O3S2/c1-12-10-19-17(27-12)20-15(23)11-26-18-22-21-16(25-18)5-3-4-13-6-8-14(24-2)9-7-13/h6-10H,3-5,11H2,1-2H3,(H,19,20,23)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nccs2)CCCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.005
- 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 · 664166