Molecule card · MolClass #34376
49668730
49668730: 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
- 49668730Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34376
- InChIKey
- AXGREXGLBJREGM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)N(C)C(=Cc2cccc[n+]2(C))S3
- Standard InChI
- InChI=1S/C16H17N2OS/c1-17-9-5-4-6-12(17)10-16-18(2)14-11-13(19-3)7-8-15(14)20-16/h4-11H,1-3H3/q+1
- Stored Murcko scaffold
- S1C(=Cc2cccc[nH+]2)Nc3ccccc13
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.
- 49668319#34381
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.077
- 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 · 49668730