Molecule card · MolClass #10426
2155599
2155599: 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
- 2155599HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10426
- InChIKey
- QZZAZCCIYBRTIZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N(CCOC)CCOC)o2
- Standard InChI
- InChI=1S/C17H24N4O6S/c1-4-15-19-20-17(27-15)18-16(22)13-5-7-14(8-6-13)28(23,24)21(9-11-25-2)10-12-26-3/h5-8H,4,9-12H2,1-3H3,(H,18,20,22)
- Stored Murcko scaffold
- n1nc(oc1)N[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.599
- 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 · 2155599