Structure of molecule 40437

Molecule card · MolClass #40437

24811179

24811179: 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
24811179Mitochondrial Fusion · compound_name
MolClass ID
40437
InChIKey
MWUMIOZSZRFLPF-ACCUITESSA-N
Canonical SMILES
O=[N+]([O-])C(C=C([N+](=O)[O-])Cl)=C(N1CCCCC1)N2CCCCC2
Standard InChI
InChI=1S/C14H21ClN4O4/c15-13(19(22)23)11-12(18(20)21)14(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11H,1-10H2/b13-11+
Stored Murcko scaffold
[CH](N1CCCCC1)N2CCCCC2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
92.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.872
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 · 24811179