Molecule card · MolClass #38557

24826593

24826593: 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: 24826593Mitochondrial Fusion · compound_name
MolClass ID: 38557
InChIKey: FFISASAJWWPCTK-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1n4c2cc(cc[n+]2c(C(=O)Nc3ccccc3C(F)(F)F)c4[S-])C(=O)NCCO
Standard InChI: InChI=1S/C25H21F3N4O4S/c1-36-19-9-5-4-8-18(19)32-20-14-15(22(34)29-11-13-33)10-12-31(20)21(24(32)37)23(35)30-17-7-3-2-6-16(17)25(26,27)28/h2-10,12,14,33H,11,13H2,1H3,(H2-,29,30,34,35,37)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2cn(-c3ccccc3)c4cccc[n+]24

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.

14743737#37179
24834881#38556

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.182; 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 · 24826593