Molecule card · MolClass #48146

17515519

17515519: 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: 17515519Mitochondrial Fusion · compound_name
MolClass ID: 48146
InChIKey: UFOCXXQHLJAYQA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c3cccs3
Standard InChI: InChI=1S/C18H21N3O6S2/c1-26-14-6-4-13(5-7-14)11-19-17(22)18(23)20-12-15-21(8-9-27-15)29(24,25)16-3-2-10-28-16/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
Stored Murcko scaffold: O1CCN(Sc2sccc2)C1CN[CH][CH]NCc3ccccc3

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.

17515508#45037
17515504#46591
24816038#46609
17515525#46711

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.253; 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 · 17515519