Molecule card · MolClass #27054

24820580

24820580: 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: 24820580Antifungal Pump Inhibitors · compound_name
MolClass ID: 27054
InChIKey: PLNGYKCXIDVVRW-UHFFFAOYSA-N
Canonical SMILES: FC(F)c1nnc2c(cc(cn12)C(F)(F)F)Cl
Standard InChI: InChI=1S/C8H3ClF5N3/c9-4-1-3(8(12,13)14)2-17-6(4)15-16-7(17)5(10)11/h1-2,5H
Stored Murcko scaffold: n1nc2ccccn2c1

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.

3714031#27573
24819354#28203
17410752#36533
17410856#36625
24819335#36752
14746672#39279
24827653#40777
3717463#47453

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.935; 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 · 24820580