Molecule card · MolClass #48087

22410042

22410042: 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: 22410042Mitochondrial Fusion · compound_name
MolClass ID: 48087
InChIKey: HXEFBYAPNRBENZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN(C(=O)CSC2=NN(c1ccc(cc1)Cl)C(=S)S2)C3CCS(=O)(=O)C3
Standard InChI: InChI=1S/C18H22ClN3O3S4/c1-12(2)9-21(15-7-8-29(24,25)11-15)16(23)10-27-17-20-22(18(26)28-17)14-5-3-13(19)4-6-14/h3-6,12,15H,7-11H2,1-2H3
Stored Murcko scaffold: [N]([CH]CSC1=NN([CH]S1)c2ccccc2)C3CSCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.104 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.484; 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 · 22410042