Molecule card · MolClass #33712

14743125

14743125: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14743125Antifungal Pump Inhibitors · compound_name
MolClass ID: 33712
InChIKey: XYSDWCDTJKHDGV-GXDHUFHOSA-N
Canonical SMILES: CCOC(=O)C1=C(OC(=C(C#N)C(F)(F)F)S1)c2ccccc2
Standard InChI: InChI=1S/C15H10F3NO3S/c1-2-21-13(20)12-11(9-6-4-3-5-7-9)22-14(23-12)10(8-19)15(16,17)18/h3-7H,2H2,1H3/b14-10+
Stored Murcko scaffold: O1[CH]SC=C1c2ccccc2

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.

14730993#42976
14733438#42979

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.844; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14743125