Molecule card · MolClass #29318

47199324

47199324: 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: 47199324Antifungal Pump Inhibitors · compound_name
MolClass ID: 29318
InChIKey: AGHVPTXKJMPMOY-UHFFFAOYSA-N
Canonical SMILES: Nc2nc(O)nc(Nc1ccccc1)c2(N=O)
Standard InChI: InChI=1S/C10H9N5O2/c11-8-7(15-17)9(14-10(16)13-8)12-6-4-2-1-3-5-6/h1-5H,(H4,11,12,13,14,16)
Stored Murcko scaffold: n1cnc(cc1)Nc2ccccc2

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.

50892-23-4#2433
65089-17-0#5755
762224#10711
1940169#17938
47195592#27031
24826808#30035
26732562#30843
17411150#31926
17504534#32297
47199216#32387
47194401#33476
26664431#33640
17505375#35101
17413231#42415
22400423#43652
17508955#46178
24816995#46211
AZM766#92747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 231.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.3; 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 · 47199324