Molecule card · MolClass #10421
2155678
2155678: 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
- 2155678HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10421
- InChIKey
- TXSIVNFIFOKVAG-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(CCOC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(C)o2
- Standard InChI
- InChI=1S/C16H22N4O6S/c1-12-18-19-16(26-12)17-15(21)13-4-6-14(7-5-13)27(22,23)20(8-10-24-2)9-11-25-3/h4-7H,8-11H2,1-3H3,(H,17,19,21)
- 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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.346
- 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 · 2155678