Molecule card · MolClass #37314

24794238

24794238: 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: 24794238Mitochondrial Fusion · compound_name
MolClass ID: 37314
InChIKey: PDZNUYPGXCZLNO-UHFFFAOYSA-N
Canonical SMILES: N#CC=3C(=O)NC1(CCCCC1)N(c2ccc(F)cc2)C=3S
Standard InChI: InChI=1S/C16H16FN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]NC23CCCCC3

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.

17505326#36896
17505058#37329
17432064#37352
17505324#37361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.905; 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 · 24794238