Structure of molecule 43509

Molecule card · MolClass #43509

24829949

24829949: 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
24829949Mitochondrial Fusion · compound_name
MolClass ID
43509
InChIKey
KJEQCCJGZCTZQM-UHFFFAOYSA-O
Canonical SMILES
C=CC[n+]3c(csc3(NC2=C(C)N(C)N(c1ccccc1)C2(=O)))c4ccc(C)cc4
Standard InChI
InChI=1S/C24H24N4OS/c1-5-15-27-21(19-13-11-17(2)12-14-19)16-30-24(27)25-22-18(3)26(4)28(23(22)29)20-9-7-6-8-10-20/h5-14,16H,1,15H2,2-4H3/p+1
Stored Murcko scaffold
s1cc([nH+]c1NC2=CNN([CH]2)c3ccccc3)-c4ccccc4

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
4
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
67.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.548 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.787
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 · 24829949