Structure of molecule 46724

Molecule card · MolClass #46724

17412081

17412081: 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
17412081Mitochondrial Fusion · compound_name
MolClass ID
46724
InChIKey
RZBYENQJAHUFNE-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)N(c2nc(nc(n2)N(C)C)N(C)C)n3cnnc3
Standard InChI
InChI=1S/C16H21N9O2S/c1-12-6-8-13(9-7-12)28(26,27)25(24-10-17-18-11-24)16-20-14(22(2)3)19-15(21-16)23(4)5/h6-11H,1-5H3
Stored Murcko scaffold
n1ncn(c1)N(Sc2ccccc2)c3ncncn3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
121.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.464 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.72
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 · 17412081