Structure of molecule 50886

Molecule card · MolClass #50886

17415254

17415254: 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
17415254Mitochondrial Fusion · compound_name
MolClass ID
50886
InChIKey
DYJLDAJLALHJNM-QQWZAAIYSA-N
Canonical SMILES
CC(C=Nn1c(nnc1S)C2CCCCC2)=Cc3ccccc3
Standard InChI
InChI=1S/C18H22N4S/c1-14(12-15-8-4-2-5-9-15)13-19-22-17(20-21-18(22)23)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,21,23)/b14-12+,19-13+
Stored Murcko scaffold
n1nc(n(N=CC=Cc2ccccc2)c1)C3CCCCC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
81.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
326.461 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.967
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 · 17415254