Structure of molecule 46990

Molecule card · MolClass #46990

24832182

24832182: 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
24832182Mitochondrial Fusion · compound_name
MolClass ID
46990
InChIKey
OEBCGWYBBOOAIV-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)n4c(C)cc(C(=O)C[N+]23(CCN(CC2)CC3))c4(C)
Standard InChI
InChI=1S/C21H28N3O2/c1-16-14-20(17(2)23(16)18-4-6-19(26-3)7-5-18)21(25)15-24-11-8-22(9-12-24)10-13-24/h4-7,14H,8-13,15H2,1-3H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-n2ccc(c2)[CH]C[N+]34CCN(CC3)CC4

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
34.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.638
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 · 24832182