Molecule card · MolClass #33542
845173
845173: 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
- 845173Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33542
- InChIKey
- JFEOYIPIPPRBAX-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1ccccc1N(C)C3(c2cccs2)
- Standard InChI
- InChI=1S/C14H14N2OS/c1-15-11-7-4-3-6-10(11)14(17)16(2)13(15)12-8-5-9-18-12/h3-9,13H,1-2H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2NC1c3sccc3
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.
- 22412281#37492
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
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 845173