Structure of molecule 35079

Molecule card · MolClass #35079

17506336

17506336: 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
17506336Antifungal Pump Inhibitors · compound_name
MolClass ID
35079
InChIKey
QQYLNDYGEFTTSJ-UHFFFAOYSA-N
Canonical SMILES
CCn2cc(CNC(=O)c1cccc(c1)[N+](=O)[O-])c(C)n2
Standard InChI
InChI=1S/C14H16N4O3/c1-3-17-9-12(10(2)16-17)8-15-14(19)11-5-4-6-13(7-11)18(20)21/h4-7,9H,3,8H2,1-2H3,(H,15,19)
Stored Murcko scaffold
n1cc(c[nH]1)CN[CH]c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
90.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.163
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 · 17506336