Structure of molecule 39021

Molecule card · MolClass #39021

24829585

24829585: 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
24829585Mitochondrial Fusion · compound_name
MolClass ID
39021
InChIKey
GUXRNCAQTWASOC-UHFFFAOYSA-N
Canonical SMILES
CC(C)c1ccc(cc1)n2c(c[n+]3c4ccccc4(CCc23))c5ccccc5
Standard InChI
InChI=1S/C26H25N2/c1-19(2)20-12-15-23(16-13-20)28-25(21-8-4-3-5-9-21)18-27-24-11-7-6-10-22(24)14-17-26(27)28/h3-13,15-16,18-19H,14,17H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2c[n+]3-c4ccccc4CCc3n2-c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
8.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.959
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 · 24829585