Molecule card · MolClass #31203
14729904
14729904: 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
- 14729904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31203
- InChIKey
- NCHUOHWFLDMFNZ-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CN1C(C)=CC(C)=C(C1(=O))S(=O)(=O)c2ccccc2(C)
- Standard InChI
- InChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-9-7-6-8-13(16)3/h6-10H,1,11H2,2-5H3
- Stored Murcko scaffold
- n1cccc(Sc2ccccc2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 14729904