Molecule card · MolClass #43023

17412059

17412059: 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: 17412059Mitochondrial Fusion · compound_name
MolClass ID: 43023
InChIKey: GQXPISYBJOLKKZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C3c4cc5OCOc5(cc4(N=C2COC(O)=C23))
Standard InChI: InChI=1S/C20H17NO6/c1-23-10-3-4-15(24-2)12(5-10)18-11-6-16-17(27-9-26-16)7-13(11)21-14-8-25-20(22)19(14)18/h3-7,18,22H,8-9H2,1-2H3
Stored Murcko scaffold: N=1c2cc3OCOc3cc2C(c4ccccc4)C5=COCC15

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.

24822368#44966
24824457#47135

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 78.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.338; 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 · 17412059