Molecule card · MolClass #50260

22401348

22401348: 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: 22401348Mitochondrial Fusion · compound_name
MolClass ID: 50260
InChIKey: LTUBZXHKUVACMY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CSc4nc(N)c5c3CC(c1ccccc1)SC(c2ccccc2)c3sc5(n4)
Standard InChI: InChI=1S/C24H21N3O2S3/c1-29-18(28)13-30-24-26-22(25)19-16-12-17(14-8-4-2-5-9-14)31-20(15-10-6-3-7-11-15)21(16)32-23(19)27-24/h2-11,17,20H,12-13H2,1H3,(H2,25,26,27)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CC(SC3c4ccccc4)c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.934; 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 · 22401348