Molecule card · MolClass #32559

14741794

14741794: 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: 14741794Antifungal Pump Inhibitors · compound_name
MolClass ID: 32559
InChIKey: GJAGHPBEPHYTHR-UHFFFAOYSA-N
Canonical SMILES: C=CCN3C(=O)c2c(nc(n2(Cc1ccccc1Cl))Br)N(C)C3(=O)
Standard InChI: InChI=1S/C16H14BrClN4O2/c1-3-8-21-14(23)12-13(20(2)16(21)24)19-15(17)22(12)9-10-6-4-5-7-11(10)18/h3-7H,1,8-9H2,2H3
Stored Murcko scaffold: n1cnc2ncn(c2c1)Cc3ccccc3

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.

1974339#15199
853040#29674
14746361#33003
861461#46641
860866#46735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.602; 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 · 14741794