Molecule card · MolClass #40630

17514479

17514479: 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: 17514479Mitochondrial Fusion · compound_name
MolClass ID: 40630
InChIKey: KESZLJRSUQTCJV-UHFFFAOYSA-N
Canonical SMILES: COCCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c2cccs2
Standard InChI: InChI=1S/C14H21N3O6S2/c1-22-8-5-15-13(18)14(19)16-10-11-17(6-3-7-23-11)25(20,21)12-4-2-9-24-12/h2,4,9,11H,3,5-8,10H2,1H3,(H,15,18)(H,16,19)
Stored Murcko scaffold: O1CN(Sc2sccc2)CCC1

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.

17514407#37311
17514327#38415
17514277#41724

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.204; 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 · 17514479