Molecule card · MolClass #11175
278672
278672: 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
- 278672HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11175
- InChIKey
- PSWVJVFHPGZDQH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c5ccccc5(C(=O)c3c(ccc(NC1CCCCC1)c23)Nc4ccc(cc4)S(O)(=O)=O)
- Standard InChI
- InChI=1S/C26H24N2O5S/c29-25-19-8-4-5-9-20(19)26(30)24-22(28-17-10-12-18(13-11-17)34(31,32)33)15-14-21(23(24)25)27-16-6-2-1-3-7-16/h4-5,8-16,27-28H,1-3,6-7H2,(H,31,32,33)
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccc(NC3CCCCC3)c4cc5ccccc5cc24
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.388
- 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 · 278672