Molecule card · MolClass #42866

14736589

14736589: 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: 14736589Mitochondrial Fusion · compound_name
MolClass ID: 42866
InChIKey: YPPLXPMBZPAKTD-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)n2cc(c(N)n2)c3ccc(F)cc3
Standard InChI: InChI=1S/C17H16FN3O3S/c1-2-24-14-7-9-15(10-8-14)25(22,23)21-11-16(17(19)20-21)12-3-5-13(18)6-4-12/h3-11H,2H2,1H3,(H2,19,20)
Stored Murcko scaffold: n1cc(cn1Sc2ccccc2)-c3ccccc3

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.

4254687#30878
22416439#32655
24787910#40708
14736295#41379
14738942#41550
4264721#43271
CSc1n(nc(N)c1c1ccccc1)S(=O)(=O)c1ccccc1#154680

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.509; 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 · 14736589