Molecule card · MolClass #50757

17433532

17433532: 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: 17433532Mitochondrial Fusion · compound_name
MolClass ID: 50757
InChIKey: DZFFJXWRIOZAFE-UHFFFAOYSA-N
Canonical SMILES: O=C6Nc1ccc(cc1C36(Nc2ccccc2c4nnc(nc4(O3))SCc5ccccc5(F)))Cl
Standard InChI: InChI=1S/C24H15ClFN5O2S/c25-14-9-10-19-16(11-14)24(22(32)27-19)29-18-8-4-2-6-15(18)20-21(33-24)28-23(31-30-20)34-12-13-5-1-3-7-17(13)26/h1-11,29H,12H2,(H,27,32)
Stored Murcko scaffold: n1nc-2c(nc1SCc3ccccc3)OC4([CH]Nc5ccccc54)Nc6ccccc26

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.

17415724#50865
17406735#51123

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.927 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.014; 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 · 17433532