Molecule card · MolClass #49352

24810694

24810694: 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: 24810694Mitochondrial Fusion · compound_name
MolClass ID: 49352
InChIKey: XQRGYPGMSXNSLK-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(nc(n1)SCCOc2ccc(cc2Cl)Cl)N(C)C
Standard InChI: InChI=1S/C15H19Cl2N5OS/c1-4-18-13-19-14(22(2)3)21-15(20-13)24-8-7-23-12-6-5-10(16)9-11(12)17/h5-6,9H,4,7-8H2,1-3H3,(H,18,19,20,21)
Stored Murcko scaffold: n1cnc(nc1)SCCOc2ccccc2

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.

2056713#10466
14729547#51751
14729546#51752

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.37; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24810694