Molecule card · MolClass #33640

26664431

26664431: 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: 26664431Antifungal Pump Inhibitors · compound_name
MolClass ID: 33640
InChIKey: JBSQQFCPEQORMW-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(N)nc(Nc1ccc(C#N)cc1)c2Br
Standard InChI: InChI=1S/C12H10BrN5/c1-7-10(13)11(18-12(15)16-7)17-9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H3,15,16,17,18)
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
47199324#29318
24826808#30035
26732562#30843
17411150#31926
17504534#32297
47199216#32387
47194401#33476
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.145 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.416; 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 · 26664431