Molecule card · MolClass #47783

4243724

4243724: 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: 4243724Mitochondrial Fusion · compound_name
MolClass ID: 47783
InChIKey: LPYPBNDLZWQTLT-UHFFFAOYSA-N
Canonical SMILES: C=COC(=O)CSc1c(C#N)c(ns1)SCC(=O)OC
Standard InChI: InChI=1S/C11H10N2O4S3/c1-3-17-9(15)6-19-11-7(4-12)10(13-20-11)18-5-8(14)16-2/h3H,1,5-6H2,2H3
Stored Murcko scaffold: n1sccc1

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.

26530-20-1#2590
55965-84-9#4290
52547-00-9#6318
24823053#26335
3712520#26585
57264362#29139
851577#29740
24808540#33182
4246755#39947
844718#40840
4250366#46158
4247660#46444
CC(=O)CSc1snc(SCC(C)=O)c1C#N#154367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.034; 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 · 4243724