Structure of molecule 30547

Molecule card · MolClass #30547

22414532

22414532: 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
22414532Antifungal Pump Inhibitors · compound_name
MolClass ID
30547
InChIKey
VLQDBFGURADHCD-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C(=N)N1CCCCC1)c2nc(C)c(c(O)n2)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H24N6O3/c1-3-4-10-20(14(16)19-8-6-5-7-9-19)15-17-11(2)12(21(23)24)13(22)18-15/h16H,3-10H2,1-2H3,(H,17,18,22)
Stored Murcko scaffold
n1cccnc1N[CH]N2CCCCC2

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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
119.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.128
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22414532