Molecule card · MolClass #32368

24819596

24819596: 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: 24819596Antifungal Pump Inhibitors · compound_name
MolClass ID: 32368
InChIKey: OEEOILTWGRMUCQ-UHFFFAOYSA-N
Canonical SMILES: Cn1nc(c(C#N)c1N(C)NS(C)(=O)=O)C(F)(F)F
Standard InChI: InChI=1S/C8H10F3N5O2S/c1-15-7(16(2)14-19(3,17)18)5(4-12)6(13-15)8(9,10)11/h14H,1-3H3
Stored Murcko scaffold: n1ccc[nH]1

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 01028#657
Betazole hydrochloride#1862
11957593#9452
3120002#14803
1911959#16292
2061230#16673
1943210#17206
ZINC31013328#23540
ZINC26511548#23704
ZINC22285238#23822
R304-0004#24588
103406649#25275
3711533#25684
26727523#25868
24824386#25918
24818543#26149
24821096#26256
24802869#26340
3712913#26924
26725696#27290

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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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.737; 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 · 24819596