Structure of molecule 31276

Molecule card · MolClass #31276

24815732

24815732: 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
24815732Antifungal Pump Inhibitors · compound_name
24815732Mitochondrial Fusion · compound_name
MolClass ID
31276
InChIKey
VMIKOXGOWKNTIR-UHFFFAOYSA-N
Canonical SMILES
CC2=NN=C(N(COC(=O)COc1ccc(F)cc1)C2(=O))SC
Standard InChI
InChI=1S/C14H14FN3O4S/c1-9-13(20)18(14(23-2)17-16-9)8-22-12(19)7-21-11-5-3-10(15)4-6-11/h3-6H,7-8H2,1-2H3
Stored Murcko scaffold
N=1N=CN([CH]C1)CO[CH]COc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
105.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.92
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 · 24815732

  • Mitochondrial Fusion

    Dataset #19 · 24815732