Molecule card · MolClass #10084
3545034
3545034: 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
- 3545034HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10084
- InChIKey
- NXWJYKOQIRPDQB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2nc(no2)C3CCCN(C3)S(=O)(=O)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C21H23N3O3S/c1-15-5-9-17(10-6-15)21-22-20(23-27-21)18-4-3-13-24(14-18)28(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1C2CN(Sc3ccccc3)CCC2)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.37
- 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 · 3545034