Molecule card · MolClass #31926

17411150

17411150: 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: 17411150Antifungal Pump Inhibitors · compound_name
MolClass ID: 31926
InChIKey: HLLIRWAECHHIGH-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(c1ccccc1)c2ncnc(NCCC(=O)O)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C16H19N5O4/c1-11(2)20(12-6-4-3-5-7-12)16-14(21(24)25)15(18-10-19-16)17-9-8-13(22)23/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)(H,17,18,19)
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
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.208; 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 · 17411150