Molecule card · MolClass #28546
26728597
26728597: 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
- 26728597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28546
- InChIKey
- AVGFLQIWRGVMKE-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)n1cc(C)c(n1)c2cccs2
- Standard InChI
- InChI=1S/C10H11N3OS/c1-7-6-13(10(14)11-2)12-9(7)8-4-3-5-15-8/h3-6H,1-2H3,(H,11,14)
- Stored Murcko scaffold
- [N]1N=C(C=C1)c2sccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.1
- 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 · 26728597