Molecule card · MolClass #41225

22401132

22401132: 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: 22401132Mitochondrial Fusion · compound_name
MolClass ID: 41225
InChIKey: CEYQJXQTIUPJBJ-JWGURIENSA-N
Canonical SMILES: Cc1ccc(cc1)C5=NC(=Cc3c(C)nn(c2ccccc2)c3N4CCCC4)C(=O)O5
Standard InChI: InChI=1S/C25H24N4O2/c1-17-10-12-19(13-11-17)23-26-22(25(30)31-23)16-21-18(2)27-29(20-8-4-3-5-9-20)24(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3/b22-16-
Stored Murcko scaffold: n1cc(C=C2N=C(O[CH]2)c3ccccc3)c(n1-c4ccccc4)N5CCCC5

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.

22401133#40341
17516362#44529

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.782; 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 · 22401132