Molecule card · MolClass #50636

17506903

17506903: 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: 17506903Mitochondrial Fusion · compound_name
MolClass ID: 50636
InChIKey: WYZYZLMUGRMLAG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c2cc(ccc2(C))C(=O)Nc3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19N3O5S/c1-14-6-10-17(11-7-14)23-30(28,29)20-12-16(9-8-15(20)2)21(25)22-18-4-3-5-19(13-18)24(26)27/h3-13,23H,1-2H3,(H,22,25)
Stored Murcko scaffold: S(Nc1ccccc1)c2cccc([CH]Nc3ccccc3)c2

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.

1179938#12963
0917-0025#24887

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.241; 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 · 17506903