Molecule card · MolClass #49188

24819323

24819323: 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: 24819323Mitochondrial Fusion · compound_name
MolClass ID: 49188
InChIKey: XIRZEXVHAACPNY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)c3csc(Cc2ccc(cc2)Cl)n3
Standard InChI: InChI=1S/C18H15ClN2O2S/c1-23-15-8-6-14(7-9-15)20-18(22)16-11-24-17(21-16)10-12-2-4-13(19)5-3-12/h2-9,11H,10H2,1H3,(H,20,22)
Stored Murcko scaffold: n1c(csc1Cc2ccccc2)[CH]Nc3ccccc3

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.

1910811#18164
24819319#49187

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.814; 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 · 24819323