Structure of molecule 50321

Molecule card · MolClass #50321

17515790

17515790: 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
17515790Mitochondrial Fusion · compound_name
MolClass ID
50321
InChIKey
YFQMCHXEXDJFQG-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCCN(C(=O)c1ccc2CCCCc2(c1))c4nc3ccc(F)cc3s4
Standard InChI
InChI=1S/C23H26FN3OS/c1-26(2)12-5-13-27(23-25-20-11-10-19(24)15-21(20)29-23)22(28)18-9-8-16-6-3-4-7-17(16)14-18/h8-11,14-15H,3-7,12-13H2,1-2H3
Stored Murcko scaffold
[N]([CH]c1ccc2c(c1)CCCC2)c3nc4ccccc4s3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
64.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.537 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.878
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 · 17515790