Molecule card · MolClass #46345

24814124

24814124: 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: 24814124Mitochondrial Fusion · compound_name
MolClass ID: 46345
InChIKey: ZGAJTIGIGWBWOY-JMCWYTMQSA-N
Canonical SMILES: CCOc1ccc(cc1)n4c(C)cc(C=C2C(=O)N=C3N(C2(=N))C(=NS3)S(C)(=O)=O)c4(C)
Standard InChI: InChI=1S/C21H21N5O4S2/c1-5-30-16-8-6-15(7-9-16)25-12(2)10-14(13(25)3)11-17-18(22)26-20(23-19(17)27)31-24-21(26)32(4,28)29/h6-11,22H,5H2,1-4H3/b17-11-,22-18?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3ccn(c3)-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.

24814126#40574
24814080#43124
24814368#44654

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.802; 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 · 24814124