Molecule card · MolClass #47288

24824080

24824080: 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: 24824080Mitochondrial Fusion · compound_name
MolClass ID: 47288
InChIKey: YFJDBADPDZAJDI-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc(C)n1)NS(=O)(=O)c2ccc(cc2)NC(=O)c4cc3C(=O)N5C=CC=CC5(=Nc3s4)
Standard InChI: InChI=1S/C23H18N6O4S2/c1-13-11-19(25-14(2)24-13)28-35(32,33)16-8-6-15(7-9-16)26-21(30)18-12-17-22(34-18)27-20-5-3-4-10-29(20)23(17)31/h3-12H,1-2H3,(H,26,30)(H,24,25,28)
Stored Murcko scaffold: n1cnc(cc1)NSc2ccc(cc2)N[CH]c3sc4N=C5C=CC=CN5[CH]c4c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.266; 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 · 24824080