Molecule card · MolClass #44087

24819621

24819621: 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: 24819621Mitochondrial Fusion · compound_name
MolClass ID: 44087
InChIKey: LENJMGNMKSEHTD-UHFFFAOYSA-N
Canonical SMILES: Cc1nc2Oc3ccc(F)cc3(C(=O)c2(cc1C(=O)NC(C)(C)C))
Standard InChI: InChI=1S/C18H17FN2O3/c1-9-11(16(23)21-18(2,3)4)8-13-15(22)12-7-10(19)5-6-14(12)24-17(13)20-9/h5-8H,1-4H3,(H,21,23)
Stored Murcko scaffold: n1cccc2[CH]c3ccccc3Oc12

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.

68302-57-8#6720
2069938#15976
1907850#16993
49665818#31978
14732835#39060
24819443#39534
24820311#41585

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.692; 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 · 24819621