Molecule card · MolClass #10090
3236706
3236706: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3236706HSP90 PPI Inhibition · compound_name4241774Antifungal Pump Inhibitors · compound_name4241774Mitochondrial Fusion · compound_name
- MolClass ID
- 10090
- InChIKey
- GHWRCWIUDGUIKF-UHFFFAOYSA-N
- Canonical SMILES
- OC(C#Cc1ccccn1)c2cccs2
- Standard InChI
- InChI=1S/C12H9NOS/c14-11(12-5-3-9-15-12)7-6-10-4-1-2-8-13-10/h1-5,8-9,11,14H
- Stored Murcko scaffold
- C(#CCc1sccc1)c2ncccc2
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
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.345
- 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 · 3236706
Antifungal Pump Inhibitors
Dataset #18 · 4241774
Mitochondrial Fusion
Dataset #19 · 4241774