Structure of molecule 45083

Molecule card · MolClass #45083

24800188

24800188: 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
24800188Mitochondrial Fusion · compound_name
MolClass ID
45083
InChIKey
ZWILOASDIIAYAJ-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NCC(=O)N1CCCC(C1)C(=O)c2ccc4CCc3cccc2c34
Standard InChI
InChI=1S/C22H24N2O3/c1-14(25)23-12-20(26)24-11-3-5-17(13-24)22(27)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,17H,3,5,7-8,11-13H2,1H3,(H,23,25)
Stored Murcko scaffold
[N]1CCCC([CH]c2ccc3c4c2cccc4CC3)C1

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.438 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.509
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 · 24800188