Molecule card · MolClass #47135

24824457

24824457: 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: 24824457Mitochondrial Fusion · compound_name
MolClass ID: 47135
InChIKey: HQLDRFOGWGLUIT-UHFFFAOYSA-N
Canonical SMILES: OC=3OCC4=Nc1cc5OCOc5(cc1C(c2ccc(F)cc2)C=34)
Standard InChI: InChI=1S/C18H12FNO4/c19-10-3-1-9(2-4-10)16-11-5-14-15(24-8-23-14)6-12(11)20-13-7-22-18(21)17(13)16/h1-6,16,21H,7-8H2
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.

17412059#43023
24822368#44966

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.669; 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 · 24824457