Structure of molecule 32819

Molecule card · MolClass #32819

14720967

14720967: 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
14720967Antifungal Pump Inhibitors · compound_name
14720967Mitochondrial Fusion · compound_name
MolClass ID
32819
InChIKey
ZSEBOMQLLNSJLG-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NC2=NN(C(C)=O)C(C)(CS(=O)(=O)c1ccc(cc1)Cl)S2
Standard InChI
InChI=1S/C14H16ClN3O4S2/c1-9(19)16-13-17-18(10(2)20)14(3,23-13)8-24(21,22)12-6-4-11(15)5-7-12/h4-7H,8H2,1-3H3,(H,16,17,19)
Stored Murcko scaffold
N=1[N]C(SC1)CSc2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
129.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.88 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.26
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 · 14720967

  • Mitochondrial Fusion

    Dataset #19 · 14720967