Molecule card · MolClass #10753
707260
707260: 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
- 707260HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10753
- InChIKey
- YOSLWDWLSVJQDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3c2cccc1cccc(c12)S3(=O)(=O))N4CCOCC4
- Standard InChI
- InChI=1S/C16H16N2O4S/c19-15(17-7-9-22-10-8-17)11-18-13-5-1-3-12-4-2-6-14(16(12)13)23(18,20)21/h1-6H,7-11H2
- Stored Murcko scaffold
- O1CCN([CH]CN2Sc3cccc4cccc2c34)CC1
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.
- 4257018#47041
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 707260