Structure of molecule 50696

Molecule card · MolClass #50696

17504757

17504757: 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
17504757Mitochondrial Fusion · compound_name
MolClass ID
50696
InChIKey
VPMWGEHWRUKTCZ-NTMALXAHSA-N
Canonical SMILES
O=C(CCN2C(=O)C(=Cc1cccs1)SC2=S)NC3=NCCS3
Standard InChI
InChI=1S/C14H13N3O2S4/c18-11(16-13-15-4-7-22-13)3-5-17-12(19)10(23-14(17)20)8-9-2-1-6-21-9/h1-2,6,8H,3-5,7H2,(H,15,16,18)/b10-8-
Stored Murcko scaffold
N1=C(SCC1)N[CH]CCN2[CH]SC(=Cc3sccc3)[CH]2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
172.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.537 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.575
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 · 17504757