Structure of molecule 26370

Molecule card · MolClass #26370

14721121

14721121: 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
14721121Antifungal Pump Inhibitors · compound_name
14721121Mitochondrial Fusion · compound_name
MolClass ID
26370
InChIKey
KIXXHLWVEHZYAI-UHFFFAOYSA-N
Canonical SMILES
CCC2(C)(N(O)C(C)(C)C(c1ccc(F)cc1)=[N+]2([O-]))
Standard InChI
InChI=1S/C14H19FN2O2/c1-5-14(4)16(18)12(13(2,3)17(14)19)10-6-8-11(15)9-7-10/h6-9,19H,5H2,1-4H3
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
49.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.694
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 · 14721121

  • Mitochondrial Fusion

    Dataset #19 · 14721121