Molecule card · MolClass #31467

14729334

14729334: 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: 14729334Antifungal Pump Inhibitors · compound_name
MolClass ID: 31467
InChIKey: CLBFAKALONTKBD-UHFFFAOYSA-N
Canonical SMILES: C1CCc2nn3cc(nc3(nc2(C1)))c4ccc(cc4)Br
Standard InChI: InChI=1S/C15H13BrN4/c16-11-7-5-10(6-8-11)14-9-20-15(18-14)17-12-3-1-2-4-13(12)19-20/h5-9H,1-4H2
Stored Murcko scaffold: n1c2nc3c(nn2cc1-c4ccccc4)CCCC3

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.

1678689#15340
14731211#37878
857861#38644
14729335#38673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.06; 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 · 14729334