Structure of molecule 26946

Molecule card · MolClass #26946

14721105

14721105: 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
14721105Antifungal Pump Inhibitors · compound_name
14721105Mitochondrial Fusion · compound_name
MolClass ID
26946
InChIKey
QRRMSHOONXKTDS-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C=2C(C)N(O)C(C)(C)[N+]=2([O-])
Standard InChI
InChI=1S/C13H18N2O3/c1-9-12(15(17)13(2,3)14(9)16)10-5-7-11(18-4)8-6-10/h5-9,16H,1-4H3
Stored Murcko scaffold
c1ccc(cc1)C2=[NH+]CNC2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
250.294 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.98
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 · 14721105

  • Mitochondrial Fusion

    Dataset #19 · 14721105