Structure of molecule 30883

Molecule card · MolClass #30883

24818348

24818348: 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
24818348Antifungal Pump Inhibitors · compound_name
24818348Mitochondrial Fusion · compound_name
MolClass ID
30883
InChIKey
DHUYSCZOCPUTOF-UHFFFAOYSA-N
Canonical SMILES
C#CC(C)(C)NC(=O)c1c(ccs1)Oc2ccc(F)cc2[N+](=O)[O-]
Standard InChI
InChI=1S/C16H13FN2O4S/c1-4-16(2,3)18-15(20)14-13(7-8-24-14)23-12-6-5-10(17)9-11(12)19(21)22/h1,5-9H,2-3H3,(H,18,20)
Stored Murcko scaffold
O(c1cscc1)c2ccccc2

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
2
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
109.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.351 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.252
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 · 24818348

  • Mitochondrial Fusion

    Dataset #19 · 24818348