Molecule card · MolClass #46270

24817385

24817385: 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: 24817385Mitochondrial Fusion · compound_name
MolClass ID: 46270
InChIKey: XSUXIEYPCULTEO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(C)c3nnc(n3(c2(c1)))SCC(=O)Nc4cc(OC)c(cc4(C(=O)O))OC
Standard InChI: InChI=1S/C23H22N4O6S/c1-12-7-13-5-6-14(31-2)8-17(13)27-21(12)25-26-23(27)34-11-20(28)24-16-10-19(33-4)18(32-3)9-15(16)22(29)30/h5-10H,11H2,1-4H3,(H,24,28)(H,29,30)
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]Nc4ccccc4

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.

1974111#15587
24804038#42121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 149.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.102; 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 · 24817385