Molecule card · MolClass #47852

17511037

17511037: 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: 17511037Mitochondrial Fusion · compound_name
MolClass ID: 47852
InChIKey: LXPYJBYTCPQXHW-UHFFFAOYSA-N
Canonical SMILES: Cc2ccccc2(NC(=O)c1c(C)c(c(C)nc1Cl)Cl)
Standard InChI: InChI=1S/C15H14Cl2N2O/c1-8-6-4-5-7-11(8)19-15(20)12-9(2)13(16)10(3)18-14(12)17/h4-7H,1-3H3,(H,19,20)
Stored Murcko scaffold: n1cccc(c1)[CH]Nc2ccccc2

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.

24811459#47938
14745162#51392
RF 03973#80604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.191 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.841; 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 · 17511037