Molecule card · MolClass #47483

22407518

22407518: 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: 22407518Mitochondrial Fusion · compound_name
MolClass ID: 47483
InChIKey: LJXHGMRRYGWENJ-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CN(C)Cc1cccc(c1Cl)Cl)C3=C(N)N(Cc2ccccc2)C(=O)NC3(=O)
Standard InChI: InChI=1S/C23H25Cl2N5O3/c1-3-29(18(31)14-28(2)13-16-10-7-11-17(24)19(16)25)20-21(26)30(23(33)27-22(20)32)12-15-8-5-4-6-9-15/h4-11H,3,12-14,26H2,1-2H3,(H,27,32,33)
Stored Murcko scaffold: [N]([CH]CNCc1ccccc1)C=2[CH]N[CH]N(C2)Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.275; 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 · 22407518