Molecule card · MolClass #39431

24810469

24810469: 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: 24810469Mitochondrial Fusion · compound_name
MolClass ID: 39431
InChIKey: CDHJHWSZDRZMEJ-RQZCQDPDSA-N
Canonical SMILES: CCOC(=O)c2cc(CC)sc2(N=CC1C(=O)CCCC1(=O))
Standard InChI: InChI=1S/C16H19NO4S/c1-3-10-8-11(16(20)21-4-2)15(22-10)17-9-12-13(18)6-5-7-14(12)19/h8-9,12H,3-7H2,1-2H3/b17-9+
Stored Murcko scaffold: N(=CC1[CH]CCC[CH]1)c2sccc2

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.

3023607#16462
24810471#33255
22405908#40485
22405855#47072
22405909#47384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.683; 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 · 24810469