Structure of molecule 44359

Molecule card · MolClass #44359

17514476

17514476: 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
17514476Mitochondrial Fusion · compound_name
MolClass ID
44359
InChIKey
RBSXZJMNSPPSEY-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCc2ccco2)
Standard InChI
InChI=1S/C20H25N3O6S/c1-14-6-7-15(2)17(11-14)30(26,27)23-8-4-10-29-18(23)13-22-20(25)19(24)21-12-16-5-3-9-28-16/h3,5-7,9,11,18H,4,8,10,12-13H2,1-2H3,(H,21,24)(H,22,25)
Stored Murcko scaffold
o1cccc1CN[CH][CH]NCC2OCCCN2Sc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
126.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
435.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.994
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17514476