Molecule card · MolClass #28120
26666277
26666277: 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
- 26666277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28120
- InChIKey
- GHPAEUUNRCDOJW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)N1CCN=C1S2
- Standard InChI
- InChI=1S/C8H10N2OS/c1-5-7(6(2)11)12-8-9-3-4-10(5)8/h3-4H2,1-2H3
- Stored Murcko scaffold
- N1=C2SC=CN2CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.878
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26666277