Molecule card · MolClass #28716
26667236
26667236: 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
- 26667236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28716
- InChIKey
- GQAFTAYUUOBTRK-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)N(N=1)C(N)=S
- Standard InChI
- InChI=1S/C7H13N3S/c1-5-4-7(2,3)10(9-5)6(8)11/h4H2,1-3H3,(H2,8,11)
- Stored Murcko scaffold
- N=1[N]CCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 73.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 171.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.933
- 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 · 26667236