Molecule card · MolClass #43281

14742863

14742863: 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: 14742863Mitochondrial Fusion · compound_name
MolClass ID: 43281
InChIKey: OHCPHPSIMRFATG-MRCUWXFGSA-N
Canonical SMILES: CCC(CC)C(=O)N=C3N(CCc1ccc(cc1)OC)C2CS(=O)(=O)CC2S3
Standard InChI: InChI=1S/C20H28N2O4S2/c1-4-15(5-2)19(23)21-20-22(17-12-28(24,25)13-18(17)27-20)11-10-14-6-8-16(26-3)9-7-14/h6-9,15,17-18H,4-5,10-13H2,1-3H3/b21-20-
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.

865835#42872
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.132; 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 · 14742863