Molecule card · MolClass #37414

24826386

24826386: 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: 24826386Mitochondrial Fusion · compound_name
MolClass ID: 37414
InChIKey: XZZLKPUMEIDMTE-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)COn3nnc2ccc(cc23)S(C)(=O)=O
Standard InChI: InChI=1S/C17H18N4O6S/c1-25-12-6-11(7-13(8-12)26-2)18-17(22)10-27-21-16-9-14(28(3,23)24)4-5-15(16)19-20-21/h4-9H,10H2,1-3H3,(H,18,22)
Stored Murcko scaffold: n1nn(OC[CH]Nc2ccccc2)c3ccccc13

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.

3716849#30236
3715465#34163
24825547#36278
24825586#36804
24826389#37146
22408659#37722
22406647#39023

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.198; 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 · 24826386