Molecule card · MolClass #41585

24820311

24820311: 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: 24820311Mitochondrial Fusion · compound_name
MolClass ID: 41585
InChIKey: AJVXJNLZOGQRQN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c1cc2C(=O)c3cc(F)ccc3(Oc2(nc1(C)))
Standard InChI: InChI=1S/C18H17FN2O3/c1-4-21(5-2)18(23)12-9-14-16(22)13-8-11(19)6-7-15(13)24-17(14)20-10(12)3/h6-9H,4-5H2,1-3H3
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
24819621#44087

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.38; 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 · 24820311