Structure of molecule 33818

Molecule card · MolClass #33818

24826803

24826803: 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
24826803Antifungal Pump Inhibitors · compound_name
24826803Mitochondrial Fusion · compound_name
MolClass ID
33818
InChIKey
GYAYVBOSDRKUST-DJKKODMXSA-N
Canonical SMILES
Fc1ccc(cc1)C=NN3C=NN(Cc2ccccc2Cl)C3=S
Standard InChI
InChI=1S/C16H12ClFN4S/c17-15-4-2-1-3-13(15)10-21-16(23)22(11-20-21)19-9-12-5-7-14(18)8-6-12/h1-9,11H,10H2/b19-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N2C=NN([CH]2)Cc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
63.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.811 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.148
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 · 24826803

  • Mitochondrial Fusion

    Dataset #19 · 24826803