Molecule card · MolClass #46099

3712647

3712647: 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: 3712647Mitochondrial Fusion · compound_name
MolClass ID: 46099
InChIKey: SGSABPGGIAGHBT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2c(CC(=O)O)nc(C)s2
Standard InChI: InChI=1S/C13H13NO2S/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)14-9(2)17-13/h3-6H,7H2,1-2H3,(H,15,16)
Stored Murcko scaffold: n1csc(c1)-c2ccccc2

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.

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: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.206; 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 · 3712647