Molecule card · MolClass #52334

862668

862668: 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: 862668Mitochondrial Fusion · compound_name
MolClass ID: 52334
InChIKey: YHEGOWAWRJPXJC-INIZCTEOSA-N
Canonical SMILES: CC(C)CC(NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc2ccccc2(C)
Standard InChI: InChI=1S/C20H29N3O5S/c1-13(2)11-16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-7-9-14(15)3/h7-10,13,16H,11-12H2,1-6H3,(H,21,24)/t16-/m0/s1
Stored Murcko scaffold: n1nc(oc1)SCc2ccccc2

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.

24802748#34676
26662493#34753
863128#52326

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.192; 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 · 862668