Structure of molecule 43172

Molecule card · MolClass #43172

24819234

24819234: 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
24819234Mitochondrial Fusion · compound_name
MolClass ID
43172
InChIKey
AHHSYZLPEOQGEM-UHFFFAOYSA-N
Canonical SMILES
CON(C)S(=O)(=O)c1ccc4c(c1)N(Cc2ccc(C)cc2)C(=O)C3CCCN34
Standard InChI
InChI=1S/C21H25N3O4S/c1-15-6-8-16(9-7-15)14-24-20-13-17(29(26,27)22(2)28-3)10-11-18(20)23-12-4-5-19(23)21(24)25/h6-11,13,19H,4-5,12,14H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]C3N(c4ccccc42)CCC3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
78.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
415.508 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.76
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 · 24819234