Molecule card · MolClass #50557

17508822

17508822: 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: 17508822Mitochondrial Fusion · compound_name
MolClass ID: 50557
InChIKey: OPSGAGMHSGPHOS-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCC2=Nc4c(C(=O)N2(NC(=O)c1ccc(cc1)[N+](=O)[O-]))c3CC(C)(C)OCc3s4
Standard InChI: InChI=1S/C27H34N4O5S/c1-4-5-6-7-8-9-10-11-22-28-25-23(20-16-27(2,3)36-17-21(20)37-25)26(33)30(22)29-24(32)18-12-14-19(15-13-18)31(34)35/h12-15H,4-11,16-17H2,1-3H3,(H,29,32)
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.

17512266#50507
17511914#50508

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.846; 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 · 17508822