Molecule card · MolClass #46470

17514076

17514076: 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: 17514076Mitochondrial Fusion · compound_name
MolClass ID: 46470
InChIKey: ZARBHRJRVDLIRO-IEWXFJLUSA-N
Canonical SMILES: COc1ccc(cc1)C=NNC(=O)C(O)=CC4=NC2(CCCC2)Cc3ccccc34
Standard InChI: InChI=1S/C24H25N3O3/c1-30-19-10-8-17(9-11-19)16-25-27-23(29)22(28)14-21-20-7-3-2-6-18(20)15-24(26-21)12-4-5-13-24/h2-3,6-11,14,16,28H,4-5,12-13,15H2,1H3,(H,27,29)/b22-14+,25-16+
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
17513172#47666

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 83.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.78; 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 · 17514076