Molecule card · MolClass #31321

49647144

49647144: 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: 49647144Antifungal Pump Inhibitors · compound_name
MolClass ID: 31321
InChIKey: CYKGZOODWFCNDA-UHFFFAOYSA-N
Canonical SMILES: Fc1c(F)c(c(F)c(F)c1n3nnc2ccccc23)Cl
Standard InChI: InChI=1S/C12H4ClF4N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-6-4-2-1-3-5(6)18-19-20/h1-4H
Stored Murcko scaffold: n1nn(-c2ccccc2)c3ccccc13

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.

22412426#29772
26664337#32851
17432672#37336
17401193#38960

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.836; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49647144