Molecule card · MolClass #10826
665690
665690: 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
- 665690HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10826
- InChIKey
- NKGWUOUHOGBAIS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c4nc(NCc2cccnc2)c5c3CC(C)(C)OCc3sc5(n4)
- Standard InChI
- InChI=1S/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cccc(c1)CNc2nc(nc3sc4c(c32)CCOC4)-n5nccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.918
- 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 · 665690