Molecule card · MolClass #40776

14723235

14723235: 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: 14723235Mitochondrial Fusion · compound_name
MolClass ID: 40776
InChIKey: VPKOFCURGQARNE-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)n1nc(nc1SC)c2ccccc2
Standard InChI: InChI=1S/C11H13N3O2S2/c1-3-18(15,16)14-11(17-2)12-10(13-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
Stored Murcko scaffold: n1c[nH]nc1-c2ccccc2

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.

6161-0019#24547
844147#27919
24837618#30159
4260628#30852
7974016#31731
17406963#36136
4260628#36857
844147#36951
4258843#37029
24837618#37355
4258818#37667
4257211#38424
4245422#40524
849878#40600
4260659#40888
24793857#41920
4252319#41964
24787001#42392
4247285#43784
4263490#43831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.708; 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 · 14723235