Molecule card · MolClass #10222
3129754
3129754: 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
- 3129754HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10222
- InChIKey
- BWNPKMKDYBUTPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C=5Nc2ccccc2SC(c3ccco3)C4=5
- Standard InChI
- InChI=1S/C20H13NO2S/c22-19-13-7-2-1-6-12(13)18-17(19)20(15-9-5-11-23-15)24-16-10-4-3-8-14(16)21-18/h1-11,20-21H
- Stored Murcko scaffold
- o1cccc1C2Sc3ccccc3NC=4c5ccccc5[CH]C42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.049
- 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 · 3129754