Molecule card · MolClass #47163

22411888

22411888: 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: 22411888Mitochondrial Fusion · compound_name
MolClass ID: 47163
InChIKey: GVYFCWVBYINXJW-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3NCCC2(OCCO2)C3(C)(C)
Standard InChI: InChI=1S/C18H27NO5/c1-17(2)16(19-7-6-18(17)23-8-9-24-18)12-10-13(20-3)15(22-5)14(11-12)21-4/h10-11,16,19H,6-9H2,1-5H3
Stored Murcko scaffold: O1CCOC12CCNC(c3ccccc3)C2

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.

22413474#34066
22411979#45167

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.89; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22411888