Molecule card · MolClass #50507

17512266

17512266: 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: 17512266Mitochondrial Fusion · compound_name
MolClass ID: 50507
InChIKey: YAKIUGZFQXVHDD-UHFFFAOYSA-N
Canonical SMILES: CCCCCC2=Nc4c(C(=O)N2(NC(=O)c1ccc(cc1)[N+](=O)[O-]))c3CC(C)(C)OCc3s4
Standard InChI: InChI=1S/C23H26N4O5S/c1-4-5-6-7-18-24-21-19(16-12-23(2,3)32-13-17(16)33-21)22(29)26(18)25-20(28)14-8-10-15(11-9-14)27(30)31/h8-11H,4-7,12-13H2,1-3H3,(H,25,28)
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCOC3)N[CH]c4ccccc4

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.

17511914#50508
17508822#50557

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 142.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.57; 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 · 17512266