Molecule card · MolClass #10279
2964766
2964766: 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
- 2964766HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10279
- InChIKey
- BYNBLLASEBQKPK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)c3nc(oc3(NCCCn2ccnc2))c4ccco4
- Standard InChI
- InChI=1S/C19H18N4O4S/c24-28(25,15-6-2-1-3-7-15)19-18(21-9-5-11-23-12-10-20-14-23)27-17(22-19)16-8-4-13-26-16/h1-4,6-8,10,12-14,21H,5,9,11H2
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2oc(nc2Sc3ccccc3)-c4occc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.213
- 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 · 2964766