Molecule card · MolClass #39388

852325

852325: 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: 852325Mitochondrial Fusion · compound_name
MolClass ID: 39388
InChIKey: UAQUHXAYVUOFLR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4(C)(NC(c1cccs1)C3C(=O)N(c2ccc(F)cc2)C(=O)C34)
Standard InChI: InChI=1S/C19H17FN2O4S/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3
Stored Murcko scaffold: s1cccc1C2NCC3[CH]N([CH]C32)c4ccccc4

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.

ZINC20150669#23702
842773#29367
24804883#39689

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.834; 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 · 852325