Structure of molecule 46710

Molecule card · MolClass #46710

17515701

17515701: 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
17515701Mitochondrial Fusion · compound_name
MolClass ID
46710
InChIKey
WAGBYIMTMGNWOZ-UHFFFAOYSA-N
Canonical SMILES
CC3=NN=C(N(COC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2)C3(=O))SC
Standard InChI
InChI=1S/C17H20N4O5S2/c1-12-15(22)21(17(27-2)19-18-12)11-26-16(23)13-5-7-14(8-6-13)28(24,25)20-9-3-4-10-20/h5-8H,3-4,9-11H2,1-2H3
Stored Murcko scaffold
N=1N=CN([CH]C1)CO[CH]c2ccc(SN3CCCC3)cc2

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
9
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
142.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.671
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 · 17515701