Molecule card · MolClass #45629

22403319

22403319: 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: 22403319Mitochondrial Fusion · compound_name
MolClass ID: 45629
InChIKey: HWAJLYPZGMFAGR-UHFFFAOYSA-N
Canonical SMILES: CCSC2=NC(N(Cc1ccccc1)C(C)=C2(C(C)=O))=S
Standard InChI: InChI=1S/C16H18N2OS2/c1-4-21-15-14(12(3)19)11(2)18(16(20)17-15)10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
Stored Murcko scaffold: N1=CC=CN([CH]1)Cc2ccccc2

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.

14743524#43622
22405429#48016

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.18; 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 · 22403319