Structure of molecule 36796

Molecule card · MolClass #36796

4256861

4256861: 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
4256861Mitochondrial Fusion · compound_name
MolClass ID
36796
InChIKey
ZOGPHOWVKSMFJZ-UHFFFAOYSA-N
Canonical SMILES
CCCC15(CN4CC(C)(CN(C1)C34(C(=O)Nc2ccc(C)cc23))C5(=O))
Standard InChI
InChI=1S/C20H25N3O2/c1-4-7-19-11-22-9-18(3,16(19)24)10-23(12-19)20(22)14-8-13(2)5-6-15(14)21-17(20)25/h5-6,8H,4,7,9-12H2,1-3H3,(H,21,25)
Stored Murcko scaffold
c1ccc2c(c1)N[CH]C23N4CC5[CH]C(C4)CN3C5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.157
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 · 4256861