Molecule card · MolClass #27031

47195592

47195592: 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: 47195592Antifungal Pump Inhibitors · compound_name
MolClass ID: 27031
InChIKey: PRGHGGAVSANLLK-UHFFFAOYSA-N
Canonical SMILES: Cc2cccc(Nc1nc(ncc1(F))Cl)c2(C)
Standard InChI: InChI=1S/C12H11ClFN3/c1-7-4-3-5-10(8(7)2)16-11-9(14)6-15-12(13)17-11/h3-6H,1-2H3,(H,15,16,17)
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
47199324#29318
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.204; 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 · 47195592