Structure of molecule 26719

Molecule card · MolClass #26719

14742917

14742917: 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
14742917Antifungal Pump Inhibitors · compound_name
14742917Mitochondrial Fusion · compound_name
MolClass ID
26719
InChIKey
PVOKVWFQWYSRPR-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)c2cn3nc(nc3(nc2(C1)))C(F)(F)F)
Standard InChI
InChI=1S/C12H11F3N4O/c1-11(2)3-7-6(8(20)4-11)5-19-10(16-7)17-9(18-19)12(13,14)15/h5H,3-4H2,1-2H3
Stored Murcko scaffold
n1cnn2cc3[CH]CCCc3nc12

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
60.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.045
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 · 14742917

  • Mitochondrial Fusion

    Dataset #19 · 14742917