Molecule card · MolClass #40794

7977761

7977761: 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: 7977761Mitochondrial Fusion · compound_name
MolClass ID: 40794
InChIKey: NUIYXMJAIHXYMY-UHFFFAOYSA-N
Canonical SMILES: CCSC=1NC(=O)CC(C=1(C#N))c2ccc(C)s2
Standard InChI: InChI=1S/C13H14N2OS2/c1-3-17-13-10(7-14)9(6-12(16)15-13)11-5-4-8(2)18-11/h4-5,9H,3,6H2,1-2H3,(H,15,16)
Stored Murcko scaffold: s1cccc1C2C=CN[CH]C2

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.

857879#39554
24790288#39591
24808869#41038
7974251#41409

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.787; 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 · 7977761