Structure of molecule 46892

Molecule card · MolClass #46892

7974484

7974484: 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
7974484Mitochondrial Fusion · compound_name
MolClass ID
46892
InChIKey
WYGAGHAVIDWXPU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)S(=O)(=O)NCCOC(=O)NC2=C(C)N(C)C(=S)S2
Standard InChI
InChI=1S/C16H21N3O4S3/c1-10-5-6-11(2)13(9-10)26(21,22)17-7-8-23-15(20)18-14-12(3)19(4)16(24)25-14/h5-6,9,17H,7-8H2,1-4H3,(H,18,20)
Stored Murcko scaffold
n1csc(c1)N[CH]OCCNSc2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
153.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
415.555 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.37
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 · 7974484