Molecule card · MolClass #44639

24789363

24789363: 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: 24789363Mitochondrial Fusion · compound_name
MolClass ID: 44639
InChIKey: CJNJMFNRNBHDNJ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N2C(=O)C3C(NC(CCSC)(C(=O)OC)C3(C2(=O)))c4ccc(O)cc4
Standard InChI: InChI=1S/C25H28N2O6S/c1-4-33-18-11-7-16(8-12-18)27-22(29)19-20(23(27)30)25(13-14-34-3,24(31)32-2)26-21(19)15-5-9-17(28)10-6-15/h5-12,19-21,26,28H,4,13-14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
49643157#32907
7964704#39824
853338#40565
24780560#40741
14726603#43569
7965886#44317
850812#44780
846216#46147
847374#48439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.514; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24789363