Molecule card · MolClass #35288

14732129

14732129: 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: 14732129Antifungal Pump Inhibitors · compound_name
MolClass ID: 35288
InChIKey: VWTGBDHTFWRGOE-UHFFFAOYSA-N
Canonical SMILES: CCSc1nnc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)s1
Standard InChI: InChI=1S/C9H10F6N4OS2/c1-3-21-6-19-18-5(22-6)17-7(8(10,11)12,9(13,14)15)16-4(2)20/h3H2,1-2H3,(H,16,20)(H,17,18)
Stored Murcko scaffold: n1ncsc1

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.

LOPAC 00569#9
2349-67-9#5776
2070253#14655
2063262#15030
1575463#15263
2075358#15306
1510751#15668
3034234#15803
2066000#16421
24821048#26774
14743194#27903
861670#28114
26662522#29435
4264243#30782
3717601#32197
14729503#35324
14729407#41739
858332#41981
22408898#45602
22403216#46306

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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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.999; 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 · 14732129