Molecule card · MolClass #42138

4243988

4243988: 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: 4243988Mitochondrial Fusion · compound_name
MolClass ID: 42138
InChIKey: NMJJLAKCEUTLBV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN1C(N)=C(C(=O)OC)SC1=S
Standard InChI: InChI=1S/C9H12N2O4S2/c1-3-15-5(12)4-11-7(10)6(8(13)14-2)17-9(11)16/h3-4,10H2,1-2H3
Stored Murcko scaffold: n1cscc1

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.

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96-50-4#4027
18640-74-9#6205
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121-66-4#8876
Tiotidine#9097
Y-G16#9134
2#9152
3214450#11757
3024372#14918
1411065#16532
1896#20367
103293356#25323
103189241#25402
26662230#28871
842568#28996
22414167#29043
24804093#29305
24820493#29731

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.184; 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 · 4243988