Molecule card · MolClass #47666

17513172

17513172: 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: 17513172Mitochondrial Fusion · compound_name
MolClass ID: 47666
InChIKey: GWFBGQZILAGMJH-HXJZNRPVSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=NNC(=O)C(O)=CC4=NC2(CCCC2)Cc3ccccc34
Standard InChI: InChI=1S/C25H28N4O2/c1-29(2)20-11-9-18(10-12-20)17-26-28-24(31)23(30)15-22-21-8-4-3-7-19(21)16-25(27-22)13-5-6-14-25/h3-4,7-12,15,17,30H,5-6,13-14,16H2,1-2H3,(H,28,31)/b23-15+,26-17+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C=CC2=NC3(Cc4ccccc24)CCCC3

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.

17505611#44965
17514076#46470

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 77.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.074; 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 · 17513172