Molecule card · MolClass #10078
3237613
3237613: 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
- 3237613HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10078
- InChIKey
- LEOQDIYGKYAGMA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4conc4(NC(c2ccc1cccnc1c2(O))c3cccs3)
- Standard InChI
- InChI=1S/C18H15N3O2S/c1-11-10-23-21-18(11)20-16(14-5-3-9-24-14)13-7-6-12-4-2-8-19-15(12)17(13)22/h2-10,16,22H,1H3,(H,20,21)
- Stored Murcko scaffold
- n1occc1NC(c2sccc2)c3ccc4cccnc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.94
- 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 · 3237613