Molecule card · MolClass #31446

24823052

24823052: 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: 24823052Antifungal Pump Inhibitors · compound_name
MolClass ID: 31446
InChIKey: WMNYPGZUPBLDHS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(O)c2c(C)nc(nc2(n1))C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C11H8Cl3N3O3/c1-4-7-6(18)3-5(9(19)20-2)16-8(7)17-10(15-4)11(12,13)14/h3H,1-2H3,(H,15,16,17,18)
Stored Murcko scaffold: n1cnc2ncccc2c1

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.

7975699#26396
4242886#28840
26658062#32730
22414525#34813
22412024#38311
24797548#39446
17409060#40051

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.402; 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 · 24823052