Structure of molecule 39920

Molecule card · MolClass #39920

24824612

24824612: 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
24824612Mitochondrial Fusion · compound_name
MolClass ID
39920
InChIKey
WQTNVYQMVGZORA-UHFFFAOYSA-N
Canonical SMILES
O=C2N=C1CCCCCN1c3ccc(cc23)[N+](=O)[O-]
Standard InChI
InChI=1S/C13H13N3O3/c17-13-10-8-9(16(18)19)5-6-11(10)15-7-3-1-2-4-12(15)14-13/h5-6,8H,1-4,7H2
Stored Murcko scaffold
N=1[CH]c2ccccc2N3C1CCCCC3

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
75.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
259.261 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.817
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 · 24824612