Molecule card · MolClass #49825

24782553

24782553: 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: 24782553Mitochondrial Fusion · compound_name
MolClass ID: 49825
InChIKey: QGFLPEKMOKKJEK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN2N=C(c1ccc(C)cc1)c3ccccc3(C2(=O))
Standard InChI: InChI=1S/C18H16N2O3/c1-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)18(22)20(19-17)11-16(21)23-2/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
4256390#30237
24807811#32473
14722464#48654
17504225#50708
17433125#50752
860311#52375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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 · 24782553