Molecule card · MolClass #42872

865835

865835: 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: 865835Mitochondrial Fusion · compound_name
MolClass ID: 42872
InChIKey: GLGLDJBTKYPSCX-HNENSFHCSA-N
Canonical SMILES: CC(C)CC(=O)N=C3N(CCc1ccccc1)C2CS(=O)(=O)CC2S3
Standard InChI: InChI=1S/C18H24N2O3S2/c1-13(2)10-17(21)19-18-20(9-8-14-6-4-3-5-7-14)15-11-25(22,23)12-16(15)24-18/h3-7,13,15-16H,8-12H2,1-2H3/b19-18-
Stored Murcko scaffold: S1[CH]N(CCc2ccccc2)C3CSCC13

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.

14742863#43281
865312#44707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.863; 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 · 865835