Molecule card · MolClass #41275

22411065

22411065: 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: 22411065Mitochondrial Fusion · compound_name
MolClass ID: 41275
InChIKey: LEGVOOIPLYSLHO-UHFFFAOYSA-N
Canonical SMILES: CC4=C(NC(=O)CN1C(=O)NC(C)(C1(=O))c2ccccc2Cl)C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C23H22ClN5O4/c1-14-19(20(31)29(27(14)3)15-9-5-4-6-10-15)25-18(30)13-28-21(32)23(2,26-22(28)33)16-11-7-8-12-17(16)24/h4-12H,13H2,1-3H3,(H,25,30)(H,26,33)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]CN3[CH]NC([CH]3)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.

22408343#44442
22407451#44800

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.906 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.755; 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 · 22411065