Molecule card · MolClass #45162

24797830

24797830: 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: 24797830Mitochondrial Fusion · compound_name
MolClass ID: 45162
InChIKey: XKIBIULRIYPQJF-UHFFFAOYSA-N
Canonical SMILES: O=C(O)c1ccccc1n3c4CCCC(=O)c4(cc3(c2ccccc2))
Standard InChI: InChI=1S/C21H17NO3/c23-20-12-6-11-18-16(20)13-19(14-7-2-1-3-8-14)22(18)17-10-5-4-9-15(17)21(24)25/h1-5,7-10,13H,6,11-12H2,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)-c2cc3[CH]CCCc3n2-c4ccccc4

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.

22410509#33709
CC1(C)CC(=O)c2cc(n(c2C1)c1ccc(cc1)C(O)=O)c1ccccc1#151540

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.409; 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 · 24797830