Structure of molecule 39356

Molecule card · MolClass #39356

22412272

22412272: 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
22412272Mitochondrial Fusion · compound_name
MolClass ID
39356
InChIKey
GVSQZQDBDLSGHG-UHFFFAOYSA-N
Canonical SMILES
O=C(CCn1ccc(n1)[N+](=O)[O-])NC2CCCCCC2
Standard InChI
InChI=1S/C13H20N4O3/c18-13(14-11-5-3-1-2-4-6-11)8-10-16-9-7-12(15-16)17(19)20/h7,9,11H,1-6,8,10H2,(H,14,18)
Stored Murcko scaffold
n1cccn1CC[CH]NC2CCCCCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
90.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.541
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 · 22412272