Molecule card · MolClass #51961

7976450

7976450: 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: 7976450Mitochondrial Fusion · compound_name
MolClass ID: 51961
InChIKey: LUPVTKWGIRNKRX-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))c2nnc(o2)SCc3c(F)cccc3Cl
Standard InChI: InChI=1S/C18H16ClFN2O4S/c1-23-14-7-10(8-15(24-2)16(14)25-3)17-21-22-18(26-17)27-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)-c3ccccc3

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.

3239070#10123
2579543#10347
889945#10631
750584#10722
750580#10723
653057#11004
649758#11060
656138#11247
14723718#51884

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.349; 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 · 7976450