Structure of molecule 51516

Molecule card · MolClass #51516

14739262

14739262: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14739262Mitochondrial Fusion · compound_name
MolClass ID
51516
InChIKey
LVNQULHSRBJLQC-UHFFFAOYSA-N
Canonical SMILES
CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)c3ccc4CCCCc4(c3)
Standard InChI
InChI=1S/C21H22N4O4S/c1-25(2)30(27,28)18-11-9-15(10-12-18)19(26)22-21-24-23-20(29-21)17-8-7-14-5-3-4-6-16(14)13-17/h7-13H,3-6H2,1-2H3,(H,22,24,26)
Stored Murcko scaffold
n1nc(oc1N[CH]c2ccccc2)-c3ccc4c(c3)CCCC4

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
113.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.905
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.

  • Mitochondrial Fusion

    Dataset #19 · 14739262