Structure of molecule 28992

Molecule card · MolClass #28992

22405442

22405442: 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
22405442Antifungal Pump Inhibitors · compound_name
22405442Mitochondrial Fusion · compound_name
MolClass ID
28992
InChIKey
YQPLKCOIBFEZSA-UHFFFAOYSA-N
Canonical SMILES
O=C2N=CN(c1ccccc1C(F)(F)F)c3ncccc23
Standard InChI
InChI=1S/C14H8F3N3O/c15-14(16,17)10-5-1-2-6-11(10)20-8-19-13(21)9-4-3-7-18-12(9)20/h1-8H
Stored Murcko scaffold
N=1[CH]c2cccnc2N(C1)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
45.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.229 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.962
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 · 22405442

  • Mitochondrial Fusion

    Dataset #19 · 22405442