Structure of molecule 50717

Molecule card · MolClass #50717

17504061

17504061: 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
17504061Mitochondrial Fusion · compound_name
MolClass ID
50717
InChIKey
VYWITLFLFCGMMF-UHFFFAOYSA-N
Canonical SMILES
CCC(COC(=O)Nc1ccc(C)cc1)N3C(=O)CSC3(c2ccc(cc2)Cl)
Standard InChI
InChI=1S/C21H23ClN2O3S/c1-3-18(12-27-21(26)23-17-10-4-14(2)5-11-17)24-19(25)13-28-20(24)15-6-8-16(22)9-7-15/h4-11,18,20H,3,12-13H2,1-2H3,(H,23,26)
Stored Murcko scaffold
O([CH]Nc1ccccc1)CCN2[CH]CSC2c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
83.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.939 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.654
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 · 17504061