Molecule card · MolClass #50722

17504177

17504177: 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: 17504177Mitochondrial Fusion · compound_name
MolClass ID: 50722
InChIKey: XVVQLRHLUMREOG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cc1ccc(cc1)N(Cc2ccccc2(F))S(=O)(=O)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C22H19ClFNO4S/c1-29-22(26)14-16-6-10-19(11-7-16)25(15-17-4-2-3-5-21(17)24)30(27,28)20-12-8-18(23)9-13-20/h2-13H,14-15H2,1H3
Stored Murcko scaffold: S(c1ccccc1)N(c2ccccc2)Cc3ccccc3

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.

22406331#50102
17512562#50433
17512524#50434

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.909 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.519; 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 · 17504177