Structure of molecule 28522

Molecule card · MolClass #28522

14723682

14723682: 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
14723682Antifungal Pump Inhibitors · compound_name
14723682Mitochondrial Fusion · compound_name
MolClass ID
28522
InChIKey
NQIRCSRKAXWQMR-UHFFFAOYSA-N
Canonical SMILES
C=CCN2C(=O)NC3(O)(C(=O)c1ccccc1C23(O))
Standard InChI
InChI=1S/C13H12N2O4/c1-2-7-15-11(17)14-12(18)10(16)8-5-3-4-6-9(8)13(12,15)19/h2-6,18-19H,1,7H2,(H,14,17)
Stored Murcko scaffold
[N]1[CH]NC2[CH]c3ccccc3C12

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
89.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.246 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.098
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 · 14723682

  • Mitochondrial Fusion

    Dataset #19 · 14723682