Molecule card · MolClass #50924

17413792

17413792: 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: 17413792Mitochondrial Fusion · compound_name
MolClass ID: 50924
InChIKey: UZWGJDLCABKUNQ-UHFFFAOYSA-N
Canonical SMILES: CN2C(=O)N(C)c1cc(c(cc12)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C(C)(C)C)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H29N5O5S/c1-23(2,3)16-6-8-17(9-7-16)34(32,33)27-12-10-26(11-13-27)20-14-18-19(15-21(20)28(30)31)25(5)22(29)24(18)4/h6-9,14-15H,10-13H2,1-5H3
Stored Murcko scaffold: [N]1[CH][N]c2cc(ccc12)N3CCN(Sc4ccccc4)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 115.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.472; 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 · 17413792