Molecule card · MolClass #47506

17402656

17402656: 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: 17402656Mitochondrial Fusion · compound_name
MolClass ID: 47506
InChIKey: NTMKNFQVFJKHQJ-DTQAZKPQSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)ON=C3CCS(=O)(=O)c2c3(ccs2)
Standard InChI: InChI=1S/C15H13NO4S2/c1-10-3-2-4-11(9-10)14(17)20-16-13-6-8-22(18,19)15-12(13)5-7-21-15/h2-5,7,9H,6,8H2,1H3/b16-13+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=C2c3ccsc3SCC2

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.

1909911#17072
17402477#45592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.05; 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 · 17402656