Molecule card · MolClass #32922

24841729

24841729: 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: 24841729Antifungal Pump Inhibitors · compound_name
MolClass ID: 32922
InChIKey: UXRIZZVVRMJRSG-FQEVSTJZSA-N
Canonical SMILES: CN(CC(Cc1ccccc1)N(CCN(CCc2ccccc2)N=O)N=O)N=O
Standard InChI: InChI=1S/C20H26N6O3/c1-24(21-27)17-20(16-19-10-6-3-7-11-19)26(23-29)15-14-25(22-28)13-12-18-8-4-2-5-9-18/h2-11,20H,12-17H2,1H3/t20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCNCCNCCc2ccccc2

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.

24841728#41271
24841727#41272
24841714#41279

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.528; 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 · 24841729