Molecule card · MolClass #40581

7972859

7972859: 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: 7972859Mitochondrial Fusion · compound_name
MolClass ID: 40581
InChIKey: GEXJJNBTMNBSOH-VURMDHGXSA-N
Canonical SMILES: CCOC(=O)C=1C(=O)C(=CN(C)C)SC=1(C)
Standard InChI: InChI=1S/C11H15NO3S/c1-5-15-11(14)9-7(2)16-8(10(9)13)6-12(3)4/h6H,5H2,1-4H3/b8-6-
Stored Murcko scaffold: s1cccc1

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.

Articaine hydrochloride#1316
616-44-4#3461
110-02-1#3669
554-14-3#7374
36050-09-6#7818
3311-98-6#9006
1952200#11512
3214992#11768
3214952#12388
3214380#12389
3214990#12390
3214612#12392
3214492#12393
1918388#13151
1918550#13191
1919852#15459
1983530#15770
3020563#15939
1947532#17075
1941396#17434

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.347; 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 · 7972859