Molecule card · MolClass #50651

17505668

17505668: 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: 17505668Mitochondrial Fusion · compound_name
MolClass ID: 50651
InChIKey: LPCJPGGIKRJCRE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)C3C4CCCCC4(O)(CCN3(CC(=O)Nc2c(c(C)c(C)s2)C(=O)OC))
Standard InChI: InChI=1S/C27H36N2O6S/c1-16-17(2)36-25(23(16)26(31)35-5)28-22(30)15-29-13-12-27(32)11-7-6-8-20(27)24(29)19-10-9-18(33-3)14-21(19)34-4/h9-10,14,20,24,32H,6-8,11-13,15H2,1-5H3,(H,28,30)
Stored Murcko scaffold: s1cccc1N[CH]CN2CCC3CCCCC3C2c4ccccc4

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.

17513241#50403
17513301#50413
17513369#50436

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 17505668