Molecule card · MolClass #43157

14719157

14719157: 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: 14719157Mitochondrial Fusion · compound_name
MolClass ID: 43157
InChIKey: CMIXUZVPVQMZSS-UUYOSTAYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=NNC(=S)SCN2C(=O)C3CCC(C)(C2(=O))C3(C)(C)
Standard InChI: InChI=1S/C21H28N4O2S2/c1-20(2)16-10-11-21(20,3)18(27)25(17(16)26)13-29-19(28)23-22-12-14-6-8-15(9-7-14)24(4)5/h6-9,12,16H,10-11,13H2,1-5H3,(H,23,28)/b22-12-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]SCN2[CH]C3CCC([CH]2)C3

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.

14718740#40053
14718764#40901

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.079; 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 · 14719157