Molecule card · MolClass #45042

22411666

22411666: 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: 22411666Mitochondrial Fusion · compound_name
MolClass ID: 45042
InChIKey: WLHRFLMUOQKUQF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(O)c2cc(ccc2(OP(=O)(N(C)C)N(C)C))OC
Standard InChI: InChI=1S/C19H27N2O5P/c1-20(2)27(23,21(3)4)26-18-12-11-16(25-6)13-17(18)19(22)14-7-9-15(24-5)10-8-14/h7-13,19,22H,1-6H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.907; 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 · 22411666