Molecule card · MolClass #36144

24814419

24814419: 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: 24814419Mitochondrial Fusion · compound_name
MolClass ID: 36144
InChIKey: NUOQPJBWTMYGPF-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC=3CSC4C(NC(=O)CCn2nc(c(c2(C1CC1))Br)C(F)(F)F)C(=O)N4(C=3(C(=O)O))
Standard InChI: InChI=1S/C20H20BrF3N4O6S/c1-8(29)34-6-10-7-35-18-13(17(31)28(18)15(10)19(32)33)25-11(30)4-5-27-14(9-2-3-9)12(21)16(26-27)20(22,23)24/h9,13,18H,2-7H2,1H3,(H,25,30)(H,32,33)
Stored Murcko scaffold: n1ccc(n1CC[CH]NC2[CH]N3C=CCSC32)C4CC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.498; 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 · 24814419