Molecule card · MolClass #47384

22405909

22405909: 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: 22405909Mitochondrial Fusion · compound_name
MolClass ID: 47384
InChIKey: NMPPVANBOSSGIV-CAOOACKPSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)sc2(N=CC1C(=O)CCCC1(=O))
Standard InChI: InChI=1S/C16H19NO4S/c1-4-21-16(20)14-9(2)10(3)22-15(14)17-8-11-12(18)6-5-7-13(11)19/h8,11H,4-7H2,1-3H3/b17-8+
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
22405908#40485
22405855#47072

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: 321.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.611; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22405909