Molecule card · MolClass #39841

17511401

17511401: 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: 17511401Mitochondrial Fusion · compound_name
MolClass ID: 39841
InChIKey: MCUTVQUXLJEKAW-LNVKXUELSA-N
Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(cc1)N=C3C=2c4cc(C)c(C)cc4(NC(C)(C)C=2SS3)
Standard InChI: InChI=1S/C22H23N3O3S3/c1-12-10-17-18(11-13(12)2)24-22(4,5)20-19(17)21(30-29-20)23-15-6-8-16(9-7-15)31(27,28)25-14(3)26/h6-11,24H,1-5H3,(H,25,26)/b23-21-
Stored Murcko scaffold: N(c1ccccc1)=C2SSC3=C2c4ccccc4NC3

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.

17511764#27860
17505983#41995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.483; 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 · 17511401