Molecule card · MolClass #44801

859200

859200: 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: 859200Mitochondrial Fusion · compound_name
MolClass ID: 44801
InChIKey: AEDSOYQNRBGKFU-PTNGSMBKSA-N
Canonical SMILES: CCOC(=O)C3=C(N)N4C(=O)C(=Cc1ccco1)SC4(=C(C(=O)OC(C)C)C3(c2ccco2))
Standard InChI: InChI=1S/C23H22N2O7S/c1-4-29-22(27)17-16(14-8-6-10-31-14)18(23(28)32-12(2)3)21-25(19(17)24)20(26)15(33-21)11-13-7-5-9-30-13/h5-12,16H,4,24H2,1-3H3/b15-11-
Stored Murcko scaffold: o1cccc1C=C2SC3=CC(C=CN3[CH]2)c4occc4

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.

5066-0042#24540
849658#44847

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.388; 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 · 859200