Molecule card · MolClass #40574

24814126

24814126: 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: 24814126Mitochondrial Fusion · compound_name
MolClass ID: 40574
InChIKey: MOUTVULOZIUAGQ-GLNJVZSPSA-N
Canonical SMILES: CCS(=O)(=O)C4=NSC3=NC(=O)C(=Cc1cc(C)n(c1(C))c2cccc(c2)OC)C(=N)N34
Standard InChI: InChI=1S/C21H21N5O4S2/c1-5-32(28,29)21-24-31-20-23-19(27)17(18(22)26(20)21)10-14-9-12(2)25(13(14)3)15-7-6-8-16(11-15)30-4/h6-11,22H,5H2,1-4H3/b17-10-,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.

24814080#43124
24814368#44654
24814124#46345

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: 3.737; 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 · 24814126