Molecule card · MolClass #31459
14743502
14743502: 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
- 14743502Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31459
- InChIKey
- PXYWIIFSGFIJAO-PPGNKHEKSA-N
- Canonical SMILES
- CC(C)C(N)c1nnc(o1)SCC=Cc2ccccc2
- Standard InChI
- InChI=1S/C15H19N3OS/c1-11(2)13(16)14-17-18-15(19-14)20-10-6-9-12-7-4-3-5-8-12/h3-9,11,13H,10,16H2,1-2H3/b9-6+/t13-/m0/s1
- Stored Murcko scaffold
- n1nc(oc1)SCC=Cc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.051
- 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 · 14743502