Molecule card · MolClass #48078

860195

860195: 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: 860195Mitochondrial Fusion · compound_name
MolClass ID: 48078
InChIKey: MQZYNFMFBWBUFA-OAQYLSRUSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)OC(N)=C(C#N)C34(C(=O)N(CC(N)=O)c2ccccc23))
Standard InChI: InChI=1S/C21H20N4O4/c1-20(2)7-14(26)17-15(8-20)29-18(24)12(9-22)21(17)11-5-3-4-6-13(11)25(19(21)28)10-16(23)27/h3-6H,7-8,10,24H2,1-2H3,(H2,23,27)/t21-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(C=COC3=C2[CH]CCC3)c4ccccc14

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.

859731#31648
860121#44988

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.499; 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 · 860195