Structure of molecule 48056

Molecule card · MolClass #48056

14734191

14734191: 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
14734191Mitochondrial Fusion · compound_name
MolClass ID
48056
InChIKey
UAJJUVKGYZGRNV-UHFFFAOYSA-N
Canonical SMILES
CCOCN(C(=O)Cn2c(COC)nc1ccccc12)c3c(C)cccc3(CC)
Standard InChI
InChI=1S/C23H29N3O3/c1-5-18-11-9-10-17(3)23(18)26(16-29-6-2)22(27)14-25-20-13-8-7-12-19(20)24-21(25)15-28-4/h7-13H,5-6,14-16H2,1-4H3
Stored Murcko scaffold
n1cn(c2ccccc12)C[CH][N]c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
56.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
395.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.505
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 · 14734191