Molecule card · MolClass #27590
14741119
14741119: 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
- 14741119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27590
- InChIKey
- IBMJWDCQFOQJLZ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C(C(C)=O)Sc2nc(C)nc1c3ccccc3(oc12)
- Standard InChI
- InChI=1S/C16H15N3O3S/c1-8(20)14(15(21)17-3)23-16-13-12(18-9(2)19-16)10-6-4-5-7-11(10)22-13/h4-7,14H,1-3H3,(H,17,21)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.277
- 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 · 14741119