Molecule card · MolClass #48607

17401537

17401537: 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: 17401537Mitochondrial Fusion · compound_name
MolClass ID: 48607
InChIKey: NLGTUEHPOCXZNF-DHRITJCHSA-N
Canonical SMILES: COc5cccc(C=Nn2c(N)c(c1nc3ccccc3(nc12))S(=O)(=O)c4cccs4)c5(OC)
Standard InChI: InChI=1S/C23H19N5O4S2/c1-31-17-10-5-7-14(20(17)32-2)13-25-28-22(24)21(34(29,30)18-11-6-12-33-18)19-23(28)27-16-9-4-3-8-15(16)26-19/h3-13H,24H2,1-2H3/b25-13+
Stored Murcko scaffold: N(=Cc1ccccc1)n2cc(Sc3sccc3)c4nc5ccccc5nc42

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.

17401518#46350
14742973#48608

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 158.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.946; 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 · 17401537