Structure of molecule 26964

Molecule card · MolClass #26964

851667

851667: 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
851667Antifungal Pump Inhibitors · compound_name
851667Mitochondrial Fusion · compound_name
MolClass ID
26964
InChIKey
VWHOSROKGLYOOK-UHFFFAOYSA-N
Canonical SMILES
[O-][n+]3cc(c1ccc(F)cc1)[n+]([O-])c2CCCc23
Standard InChI
InChI=1S/C13H11FN2O2/c14-10-6-4-9(5-7-10)13-8-15(17)11-2-1-3-12(11)16(13)18/h4-8H,1-3H2
Stored Murcko scaffold
c1ccc(cc1)-c2c[nH+]c3c([nH+]2)CCC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
53.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
246.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.276
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 · 851667

  • Mitochondrial Fusion

    Dataset #19 · 851667