Structure of molecule 30074

Molecule card · MolClass #30074

24785288

24785288: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24785288Antifungal Pump Inhibitors · compound_name
24785288Mitochondrial Fusion · compound_name
MolClass ID
30074
InChIKey
OEFLKHKXHDKOEX-UHFFFAOYSA-N
Canonical SMILES
Cc2nc(c(C(=O)OCc1ccccc1(C#N))n2(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C14H12N4O4/c1-9-16-13(18(20)21)12(17(9)2)14(19)22-8-11-6-4-3-5-10(11)7-15/h3-6H,8H2,1-2H3
Stored Murcko scaffold
n1c[nH]c(c1)[CH]OCc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
111.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.27 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.259
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 · 24785288

  • Mitochondrial Fusion

    Dataset #19 · 24785288