Molecule card · MolClass #39198

24830844

24830844: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24830844Mitochondrial Fusion · compound_name
MolClass ID: 39198
InChIKey: DJVYSQKNDRPJJQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)NC(=O)COC(=O)C1CSC2(CCC(=O)N12)(c3ccc(F)cc3)
Standard InChI: InChI=1S/C20H24FN3O5S/c1-12(2)9-22-19(28)23-16(25)10-29-18(27)15-11-30-20(8-7-17(26)24(15)20)13-3-5-14(21)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,22,23,25,28)
Stored Murcko scaffold: S1CCN2[CH]CCC12c3ccccc3

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.

24825640#28643
24830665#35760
24834414#35953
24830759#37018

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.04; 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 · 24830844