Molecule card · MolClass #44907

14727630

14727630: 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: 14727630Mitochondrial Fusion · compound_name
MolClass ID: 44907
InChIKey: DPNNTRWIONHQBM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)nn(c2(NCc1ccccc1))S(=O)(=O)c3ccc(F)cc3
Standard InChI: InChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-14(2)23-24(19(18)22-13-15-7-5-4-6-8-15)29(26,27)17-11-9-16(21)10-12-17/h4-12,22H,3,13H2,1-2H3
Stored Murcko scaffold: n1ccc(NCc2ccccc2)n1Sc3ccccc3

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.

14727636#43373
14727631#44926
14727794#48086

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.398; 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 · 14727630