Molecule card · MolClass #33863
14733863
14733863: 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
- 14733863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33863
- InChIKey
- WRFZJVDMSKNDAC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(C(C)C)C(C1)OC(=O)CSc2nnc(C)c(O)n2
- Standard InChI
- InChI=1S/C16H25N3O3S/c1-9(2)12-6-5-10(3)7-13(12)22-14(20)8-23-16-17-15(21)11(4)18-19-16/h9-10,12-13H,5-8H2,1-4H3,(H,17,19,21)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]OC2CCCCC2
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
- 6
- 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
- 110.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.515
- 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 · 14733863