Structure of molecule 46719

Molecule card · MolClass #46719

17514936

17514936: 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
17514936Mitochondrial Fusion · compound_name
MolClass ID
46719
InChIKey
QJFMABYYERQKKP-UHFFFAOYSA-N
Canonical SMILES
COc3ccccc3(CNC(=O)C(=O)NCC2OCCN2(C(=O)c1cccs1))
Standard InChI
InChI=1S/C19H21N3O5S/c1-26-14-6-3-2-5-13(14)11-20-17(23)18(24)21-12-16-22(8-9-27-16)19(25)15-7-4-10-28-15/h2-7,10,16H,8-9,11-12H2,1H3,(H,20,23)(H,21,24)
Stored Murcko scaffold
O1CCN([CH]c2sccc2)C1CN[CH][CH]NCc3ccccc3

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
125.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.712
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 · 17514936