Molecule card · MolClass #42769

22411968

22411968: 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: 22411968Mitochondrial Fusion · compound_name
MolClass ID: 42769
InChIKey: IBLXEDOROWSILB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=C(O)C=C(N(C1(=O))c2ccc(F)cc2)C(C)(C)C
Standard InChI: InChI=1S/C17H18FNO4/c1-17(2,3)13-9-12(20)14(16(22)23-4)15(21)19(13)11-7-5-10(18)6-8-11/h5-9,20H,1-4H3
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
22411625#39733
7967584#42164
24783864#44491
24795821#45919
863118#46556
24806456#48212

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.941; 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 · 22411968