Molecule card · MolClass #47052

24831993

24831993: 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: 24831993Mitochondrial Fusion · compound_name
MolClass ID: 47052
InChIKey: OABOJYASVVYMJF-UHFFFAOYSA-N
Canonical SMILES: C=CCn1c(cnc1SC(C)C(=O)NC(N)=O)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C16H17ClN4O2S/c1-3-8-21-13(11-4-6-12(17)7-5-11)9-19-16(21)24-10(2)14(22)20-15(18)23/h3-7,9-10H,1,8H2,2H3,(H3,18,20,22,23)
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
848779#39109
853363#39216
24818336#39557
14744892#40325
3712852#40564
24817678#40801
22415918#41198
14727225#41649
24827473#42452
853640#44572
22405129#45897
850894#46544
24804648#46562

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.98; 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 · 24831993