Molecule card · MolClass #48904

17514878

17514878: 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: 17514878Mitochondrial Fusion · compound_name
MolClass ID: 48904
InChIKey: XQIPXGBPLYVWAO-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCn2cc(c1ccccc12)SCc3ccccc3(F))c4c(F)cccc4(F)
Standard InChI: InChI=1S/C24H19F3N2OS/c25-18-8-3-1-6-16(18)15-31-22-14-29(21-11-4-2-7-17(21)22)13-12-28-24(30)23-19(26)9-5-10-20(23)27/h1-11,14H,12-13,15H2,(H,28,30)
Stored Murcko scaffold: S(c1cn(c2ccccc12)CCN[CH]c3ccccc3)Cc4ccccc4

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.

17514845#48908
17514813#48919

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 59.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.321; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17514878