Molecule card · MolClass #51920

14720482

14720482: 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: 14720482Mitochondrial Fusion · compound_name
MolClass ID: 51920
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C(C(=O)c1ccccc1)=C(O)c2ccccc2S3(=O)(=O))c4ccccc4
Standard InChI: InChI=1S/C23H17NO5S/c25-19(16-9-3-1-4-10-16)15-24-21(22(26)17-11-5-2-6-12-17)23(27)18-13-7-8-14-20(18)30(24,28)29/h1-14,27H,15H2
Stored Murcko scaffold: S1c2ccccc2C=C([CH]c3ccccc3)N1C[CH]c4ccccc4

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.

OC1c2ccccc2S(=O)(=O)N(CC(=O)c2ccc(Br)cc2)C=1C(=O)c1ccccc1#151280

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.236; 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 · 14720482