Molecule card · MolClass #48396

14730128

14730128: 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: 14730128Mitochondrial Fusion · compound_name
MolClass ID: 48396
InChIKey: WHWWUUIHGZSDQQ-UHFFFAOYSA-N
Canonical SMILES: CC1=Nc2c(C(=O)O1)c(cs2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C13H8ClNO2S/c1-7-15-12-11(13(16)17-7)10(6-18-12)8-2-4-9(14)5-3-8/h2-6H,1H3
Stored Murcko scaffold: N1=CO[CH]c2c1scc2-c3ccccc3

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.

COc1ccc(cc1OC)c1csc2N=C(C)OC(=O)c21#151489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.604; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14730128