Molecule card · MolClass #29134

47194128

47194128: 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: 47194128Antifungal Pump Inhibitors · compound_name
MolClass ID: 29134
InChIKey: FBGBEFSKHLAFLM-NSIKDUERSA-N
Canonical SMILES: CC(=O)C=C(O)c1c(C)nn(c1(O))c2nc(cs2)c3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C18H14F3N3O3S/c1-9(25)6-14(26)15-10(2)23-24(16(15)27)17-22-13(8-28-17)11-4-3-5-12(7-11)18(19,20)21/h3-8,26-27H,1-2H3/b14-6-
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-c3ccccc3

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.

829964#10665
1908158#16154
1909017#16973
22414366#27762
24820108#28052
17411475#40691
17411134#40694
24815007#47996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.606; 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 · 47194128