Structure of molecule 50464

Molecule card · MolClass #50464

17512626

17512626: 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
17512626Mitochondrial Fusion · compound_name
MolClass ID
50464
InChIKey
GUEJNENARRDKCZ-MHWRWJLKSA-N
Canonical SMILES
O=[N+]([O-])c3ccccc3(C=Nn1c(nnc1S)C2CCCCC2)
Standard InChI
InChI=1S/C15H17N5O2S/c21-20(22)13-9-5-4-8-12(13)10-16-19-14(17-18-15(19)23)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,18,23)/b16-10+
Stored Murcko scaffold
n1nc(n(N=Cc2ccccc2)c1)C3CCCCC3

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
3
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
125.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.394 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.406
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 · 17512626