Molecule card · MolClass #46709

14736186

14736186: 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: 14736186Mitochondrial Fusion · compound_name
MolClass ID: 46709
InChIKey: LVEFICUKESEWSQ-UHFFFAOYSA-N
Canonical SMILES: CCSc5nnc4N(c1ccc(cc1)OC)C(=O)c3c2CCCCc2sc3n45
Standard InChI: InChI=1S/C20H20N4O2S2/c1-3-27-20-22-21-19-23(12-8-10-13(26-2)11-9-12)17(25)16-14-6-4-5-7-15(14)28-18(16)24(19)20/h8-11H,3-7H2,1-2H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCCC4

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.

22403157#29742
857878#40631
857254#41569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 113.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.973; 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 · 14736186