Molecule card · MolClass #46623

17510812

17510812: 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: 17510812Mitochondrial Fusion · compound_name
MolClass ID: 46623
InChIKey: PVLCUQIXLKNBDN-KWWXOIQGSA-N
Canonical SMILES: CS(=O)(=O)C4=NSC3=NC(=O)C(=Cc2cccn2(c1ccc(cc1)Cl))C(=N)N34
Standard InChI: InChI=1S/C17H12ClN5O3S2/c1-28(25,26)17-21-27-16-20-15(24)13(14(19)23(16)17)9-12-3-2-8-22(12)11-6-4-10(18)5-7-11/h2-9,19H,1H3/b13-9-,19-14?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3cccn3-c4ccccc4)[CH]N2C1

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.

24814464#27550
24814656#41790
24814461#44937
24814593#48145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.895 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.709; 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 · 17510812