Molecule card · MolClass #10425
2155612
2155612: 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
- 2155612HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10425
- InChIKey
- LWYGHCMJFFJCLG-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(CCOC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)C3CC3
- Standard InChI
- InChI=1S/C18H24N4O6S/c1-26-11-9-22(10-12-27-2)29(24,25)15-7-5-13(6-8-15)16(23)19-18-21-20-17(28-18)14-3-4-14/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,21,23)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccccc2)C3CC3
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
- 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
- 424.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.552
- 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 · 2155612