Molecule card · MolClass #30035

24826808

24826808: 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: 24826808Antifungal Pump Inhibitors · compound_name
MolClass ID: 30035
InChIKey: JDGQVAOYUNHCNU-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(nc(c1[N+](=O)[O-])N(C)c2ccccc2)Cl
Standard InChI: InChI=1S/C12H11ClN4O2/c1-8-10(17(18)19)11(15-12(13)14-8)16(2)9-6-4-3-5-7-9/h3-7H,1-2H3
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
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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.15; 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 · 24826808