Structure of molecule 33753

Molecule card · MolClass #33753

22412877

22412877: 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
22412877Antifungal Pump Inhibitors · compound_name
22412877Mitochondrial Fusion · compound_name
MolClass ID
33753
InChIKey
QBFGOXMRAZAMOV-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccc(F)cc1(F))c2cc3ncc(CCCl)cn3(n2)
Standard InChI
InChI=1S/C15H11ClF2N4O/c16-4-3-9-7-19-14-6-13(21-22(14)8-9)15(23)20-12-2-1-10(17)5-11(12)18/h1-2,5-8H,3-4H2,(H,20,23)
Stored Murcko scaffold
n1cccn2nc([CH]Nc3ccccc3)cc12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
59.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.724 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.571
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 · 22412877

  • Mitochondrial Fusion

    Dataset #19 · 22412877