Molecule card · MolClass #33717

14739998

14739998: 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: 14739998Antifungal Pump Inhibitors · compound_name
MolClass ID: 33717
InChIKey: QLUXBAOVNJWUPD-UHFFFAOYSA-N
Canonical SMILES: N#Cc1c(ccn2nc(CCC(=O)O)nc12)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C16H11ClN4O2/c17-11-3-1-10(2-4-11)12-7-8-21-16(13(12)9-18)19-14(20-21)5-6-15(22)23/h1-4,7-8H,5-6H2,(H,22,23)
Stored Murcko scaffold: n1cnn2ccc(cc12)-c3ccccc3

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.

24818759#39862
14729811#41296
24821928#41459
14729810#45381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 91.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.928; 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 · 14739998