Molecule card · MolClass #39733

22411625

22411625: 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: 22411625Mitochondrial Fusion · compound_name
MolClass ID: 39733
InChIKey: MXOMUMOMHJRQRL-MOSHPQCFSA-N
Canonical SMILES: CCON=C(C)C2=C(O)C=C(N(c1ccccc1)C2(=O))C(C)(C)C
Standard InChI: InChI=1S/C19H24N2O3/c1-6-24-20-13(2)17-15(22)12-16(19(3,4)5)21(18(17)23)14-10-8-7-9-11-14/h7-12,22H,6H2,1-5H3/b20-13-
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CC=C2

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.

LOPAC 01127#834
22413952#32092
843990#32384
17388630#34026
7967584#42164
22411968#42769
24783864#44491
24795821#45919
863118#46556
24806456#48212

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.553; 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 · 22411625