Molecule card · MolClass #37434

24781247

24781247: 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: 24781247Mitochondrial Fusion · compound_name
MolClass ID: 37434
InChIKey: WOWYMCZAERUCHT-IBPVTIBFSA-N
Canonical SMILES: C=CCN4C(=O)C(=C2N(C)c1ccc(cc1S2)OC)SC4(=C3C(=O)N(CC)C(N3(C))=S)
Standard InChI: InChI=1S/C21H22N4O3S3/c1-6-10-25-18(27)16(20-22(3)13-9-8-12(28-5)11-14(13)30-20)31-19(25)15-17(26)24(7-2)21(29)23(15)4/h6,8-9,11H,1,7,10H2,2-5H3/b19-15+,20-16-
Stored Murcko scaffold: [N]1[CH][N]C([CH]1)=C2[N][CH]C(S2)=C3Sc4ccccc4N3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.714; 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 · 24781247