Structure of molecule 43129

Molecule card · MolClass #43129

17407339

17407339: 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
17407339Mitochondrial Fusion · compound_name
MolClass ID
43129
InChIKey
BLYSRVMJHGAIMN-UHFFFAOYSA-N
Canonical SMILES
CCCCn2nc1cc(ccc1c2(OCC))C(=O)NC4CCCc3ccccc34
Standard InChI
InChI=1S/C24H29N3O2/c1-3-5-15-27-24(29-4-2)20-14-13-18(16-22(20)26-27)23(28)25-21-12-8-10-17-9-6-7-11-19(17)21/h6-7,9,11,13-14,16,21H,3-5,8,10,12,15H2,1-2H3,(H,25,28)
Stored Murcko scaffold
n1[nH]cc2ccc([CH]NC3c4ccccc4CCC3)cc12

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
56.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.436
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17407339