Molecule card · MolClass #40485

22405908

22405908: 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: 22405908Mitochondrial Fusion · compound_name
MolClass ID: 40485
InChIKey: GHQPDFDSYXHBEW-GIJQJNRQSA-N
Canonical SMILES: CCOC(=O)c2cc(C)sc2(N=CC1C(=O)CC(C)(C)CC1(=O))
Standard InChI: InChI=1S/C17H21NO4S/c1-5-22-16(21)11-6-10(2)23-15(11)18-9-12-13(19)7-17(3,4)8-14(12)20/h6,9,12H,5,7-8H2,1-4H3/b18-9+
Stored Murcko scaffold: N(=CC1[CH]CCC[CH]1)c2sccc2

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.

3023607#16462
24810471#33255
24810469#39431
22405855#47072
22405909#47384

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.544; 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 · 22405908