Molecule card · MolClass #41724

17514277

17514277: 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: 17514277Mitochondrial Fusion · compound_name
MolClass ID: 41724
InChIKey: LKOCNWRRGGMCPX-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c2cccs2
Standard InChI: InChI=1S/C15H24N4O5S2/c1-18(2)8-6-16-14(20)15(21)17-11-12-19(7-4-9-24-12)26(22,23)13-5-3-10-25-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,16,20)(H,17,21)
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
17514479#40630

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: 144.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.161; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17514277