Molecule card · MolClass #46179

24807779

24807779: 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: 24807779Mitochondrial Fusion · compound_name
MolClass ID: 46179
InChIKey: ZJAXWNCTYMJXRJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC2C(=O)N(C)C(=O)S2
Standard InChI: InChI=1S/C11H12N2O3S/c1-13-10(14)9(17-11(13)15)12-7-3-5-8(16-2)6-4-7/h3-6,9,12H,1-2H3
Stored Murcko scaffold: [N]1[CH]SC([CH]1)Nc2ccccc2

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.

865023#29429
24780534#33029
14726383#41873
852412#44066
847610#44642

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 83.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.182; 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 · 24807779