Molecule card · MolClass #39109

848779

848779: 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: 848779Mitochondrial Fusion · compound_name
MolClass ID: 39109
InChIKey: UVWXNBIENIWIFI-UHFFFAOYSA-N
Canonical SMILES: CCCn1c(cnc1SCC(=O)O)c2ccc(F)cc2
Standard InChI: InChI=1S/C14H15FN2O2S/c1-2-7-17-12(10-3-5-11(15)6-4-10)8-16-14(17)20-9-13(18)19/h3-6,8H,2,7,9H2,1H3,(H,18,19)
Stored Murcko scaffold: n1c[nH]c(c1)-c2ccccc2

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.

111380-09-7#7030
14953-62-9#8252
24816926#32696
14727316#36465
853363#39216
24818336#39557
14744892#40325
3712852#40564
24817678#40801
22415918#41198
14727225#41649
24827473#42452
853640#44572
22405129#45897
850894#46544
24804648#46562
24831993#47052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.03; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 848779