Structure of molecule 44555

Molecule card · MolClass #44555

24797516

24797516: 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
24797516Mitochondrial Fusion · compound_name
MolClass ID
44555
InChIKey
AFLPLDYQJDPQNN-LFIBNONCSA-N
Canonical SMILES
CCn3c(C)cc(C=C1C(=O)NC(=O)N(C1(=O))c2ccccc2(C))c3(C)
Standard InChI
InChI=1S/C20H21N3O3/c1-5-22-13(3)10-15(14(22)4)11-16-18(24)21-20(26)23(19(16)25)17-9-7-6-8-12(17)2/h6-11H,5H2,1-4H3,(H,21,24,26)/b16-11+
Stored Murcko scaffold
c1ccc(cc1)N2[CH]N[CH]C(=Cc3cc[nH]c3)[CH]2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
71.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.54
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 · 24797516