Molecule card · MolClass #30434

24822216

24822216: 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: 24822216Antifungal Pump Inhibitors · compound_name
MolClass ID: 30434
InChIKey: JNVVMFNSFWIEPK-CNHKJKLMSA-N
Canonical SMILES: Cn2nc(c(C=NCc1ccc(cc1)Cl)c2(O))C(F)(F)F
Standard InChI: InChI=1S/C13H11ClF3N3O/c1-20-12(21)10(11(19-20)13(15,16)17)7-18-6-8-2-4-9(14)5-3-8/h2-5,7,21H,6H2,1H3/b18-7+
Stored Murcko scaffold: n1cc(C=NCc2ccccc2)c[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.

24822295#29957
14730733#45503
24822295#45977
14730736#47812
14737079#48008

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 50.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.371; 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 · 24822216