Molecule card · MolClass #49910

22411689

22411689: 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: 22411689Mitochondrial Fusion · compound_name
MolClass ID: 49910
InChIKey: VWAKBHHOLIWNLY-UHFFFAOYSA-N
Canonical SMILES: CCN(c1ccc(C)c(C)c1)C(=O)c2ccc4c(c2)nc3CCCc3c4Cl
Standard InChI: InChI=1S/C23H23ClN2O/c1-4-26(17-10-8-14(2)15(3)12-17)23(27)16-9-11-19-21(13-16)25-20-7-5-6-18(20)22(19)24/h8-13H,4-7H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1ccc2cc3c(nc2c1)CCC3)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.

22411923#49906
22411692#49912

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 33.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.895 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.506; 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 · 22411689