Molecule card · MolClass #11126
644958
644958: 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
- 644958HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11126
- InChIKey
- ROGNHMLSMOWEBM-UHFFFAOYSA-N
- Canonical SMILES
- c3cc(c1ncc(o1)c2ccc(cc2)Br)sc3
- Standard InChI
- InChI=1S/C13H8BrNOS/c14-10-5-3-9(4-6-10)11-8-15-13(16-11)12-2-1-7-17-12/h1-8H
- Stored Murcko scaffold
- n1cc(oc1-c2sccc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.618
- 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 · 644958