Structure of molecule 32220

Molecule card · MolClass #32220

14743046

14743046: 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
14743046Antifungal Pump Inhibitors · compound_name
14743046Mitochondrial Fusion · compound_name
MolClass ID
32220
InChIKey
AYHBLICNQMHSMZ-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F
Standard InChI
InChI=1S/C7H7F6N5O/c1-5(6(8,9)10,7(11,12)13)16-4(19)17-18-2-14-15-3-18/h2-3H,1H3,(H2,16,17,19)
Stored Murcko scaffold
n1nc[nH]c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
71.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.154 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.232
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 · 14743046

  • Mitochondrial Fusion

    Dataset #19 · 14743046