Molecule card · MolClass #49804

24781937

24781937: 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: 24781937Mitochondrial Fusion · compound_name
MolClass ID: 49804
InChIKey: AUJHEQBNKAPLBK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CN(Cc2cccnc2)C(Nc3cccc(c3)SC)=S
Standard InChI: InChI=1S/C22H23N3S2/c1-17-8-10-18(11-9-17)15-25(16-19-5-4-12-23-14-19)22(26)24-20-6-3-7-21(13-20)27-2/h3-14H,15-16H2,1-2H3,(H,24,26)
Stored Murcko scaffold: n1cccc(c1)CN([CH]Nc2ccccc2)Cc3ccccc3

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.

24782898#49778
24810236#49821
24810815#50816

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.601; 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 · 24781937