Molecule card · MolClass #43122

4243769

4243769: 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: 4243769Mitochondrial Fusion · compound_name
MolClass ID: 43122
InChIKey: PRQXMGNLAFODIL-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1C3C(C(N)=O)=C(C)Nc2nc(nn23)c4ccccc4Cl
Standard InChI: InChI=1S/C21H20ClN5O2/c1-3-29-16-11-7-5-9-14(16)18-17(19(23)28)12(2)24-21-25-20(26-27(18)21)13-8-4-6-10-15(13)22/h4-11,18H,3H2,1-2H3,(H2,23,28)(H,24,25,26)
Stored Murcko scaffold: n1c(nn2c1NC=CC2c3ccccc3)-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.

7964841#41854
4250338#43559
4246492#46472
4247845#46667
7969076#46743
7965885#46746
4242223#47734

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.87 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.673; 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 · 4243769