Structure of molecule 50200

Molecule card · MolClass #50200

22402422

22402422: 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
22402422Mitochondrial Fusion · compound_name
MolClass ID
50200
InChIKey
MJNRSWQTQVNSFP-UHFFFAOYSA-N
Canonical SMILES
Cc4cc(C)c5nc(NNC(=O)c2cc(nc1ccccc12)c3cccs3)sc5(c4)
Standard InChI
InChI=1S/C23H18N4OS2/c1-13-10-14(2)21-20(11-13)30-23(25-21)27-26-22(28)16-12-18(19-8-5-9-29-19)24-17-7-4-3-6-15(16)17/h3-12H,1-2H3,(H,25,27)(H,26,28)
Stored Murcko scaffold
n1c(sc2ccccc12)NN[CH]c3cc(nc4ccccc43)-c5sccc5

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
123.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.548 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.135
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 · 22402422