Molecule card · MolClass #10540
1256544
1256544: 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
- 1256544HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10540
- InChIKey
- UNTLCMWQYQVLSC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)Cc3nc(no3)c4ccccc4
- Standard InChI
- InChI=1S/C23H21N3O4S/c1-29-20-12-14-21(15-13-20)31(27,28)26(16-18-8-4-2-5-9-18)17-22-24-23(25-30-22)19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN(Sc3ccccc3)Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.584
- 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 · 1256544