Molecule card · MolClass #40058

863151

863151: 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: 863151Mitochondrial Fusion · compound_name
MolClass ID: 40058
InChIKey: GKNCBQAUZHEXLO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(O))C3C=4C(=O)c5cc(C)c(C)cc5(OC=4(C(=O)N3(c2cc(C)ccn2)))
Standard InChI: InChI=1S/C26H22N2O5/c1-13-7-8-27-21(9-13)28-23(16-5-6-18(29)20(12-16)32-4)22-24(30)17-10-14(2)15(3)11-19(17)33-25(22)26(28)31/h5-12,23,29H,1-4H3
Stored Murcko scaffold: n1ccccc1N2[CH]C=3Oc4ccccc4[CH]C3C2c5ccccc5

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.

7965814#33423
7965573#43148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.051; 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 · 863151