Structure of molecule 36866

Molecule card · MolClass #36866

22413155

22413155: 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
22413155Mitochondrial Fusion · compound_name
MolClass ID
36866
InChIKey
WEWGGNKGXXXULQ-UHFFFAOYSA-N
Canonical SMILES
CCn1cc(c(n1)C(=O)Nc2ccn(n2)C45(CC3CC(CC(C3)C4)C5))[N+](=O)[O-]
Standard InChI
InChI=1S/C19H24N6O3/c1-2-23-11-15(25(27)28)17(22-23)18(26)20-16-3-4-24(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,2,5-10H2,1H3,(H,20,21,26)
Stored Murcko scaffold
n1[nH]ccc1[CH]Nc2nn(cc2)C34CC5CC(CC(C5)C3)C4

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
4
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
107.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.904
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 · 22413155