Molecule card · MolClass #42144

864239

864239: 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: 864239Mitochondrial Fusion · compound_name
MolClass ID: 42144
InChIKey: LJPHILJUFXPTNI-UHFFFAOYSA-N
Canonical SMILES: O=C(O)COc1ccccc1C3C4C(=O)N(C(=O)C4(ON3(c2ccccc2)))c5ccc(F)cc5
Standard InChI: InChI=1S/C25H19FN2O6/c26-15-10-12-16(13-11-15)27-24(31)21-22(18-8-4-5-9-19(18)33-14-20(29)30)28(34-23(21)25(27)32)17-6-2-1-3-7-17/h1-13,21-23H,14H2,(H,29,30)
Stored Murcko scaffold: O1N(c2ccccc2)C(c3ccccc3)C4[CH]N([CH]C14)c5ccccc5

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.

862519#44880
863903#44949
861909#46514
JFD 03552#81030

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.969; 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 · 864239