Molecule card · MolClass #43533

24827738

24827738: 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: 24827738Mitochondrial Fusion · compound_name
MolClass ID: 43533
InChIKey: CGELNFBLOCGXQL-UHFFFAOYSA-N
Canonical SMILES: CCCCN1C(N)=C(C(=O)NC1(=O))N(CC)C(=O)c2cccc(c2)OC
Standard InChI: InChI=1S/C18H24N4O4/c1-4-6-10-22-15(19)14(16(23)20-18(22)25)21(5-2)17(24)12-8-7-9-13(11-12)26-3/h7-9,11H,4-6,10,19H2,1-3H3,(H,20,23,25)
Stored Murcko scaffold: [N]1[CH]N[CH]C([N][CH]c2ccccc2)=C1

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.

24837634#39985
24828497#43128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.068; 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 · 24827738