Molecule card · MolClass #45238

24796854

24796854: 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: 24796854Mitochondrial Fusion · compound_name
MolClass ID: 45238
InChIKey: VOUMAFVQTRBPDK-UHFFFAOYSA-N
Canonical SMILES: CC=2CC(O)(c1ccc(cc1)Cl)N(N=2)C(=O)CSCc3ccccc3
Standard InChI: InChI=1S/C19H19ClN2O2S/c1-14-11-19(24,16-7-9-17(20)10-8-16)22(21-14)18(23)13-25-12-15-5-3-2-4-6-15/h2-10,24H,11-13H2,1H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]CSCc3ccccc3

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.

24792906#44387
24796112#45134

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 78.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.886 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.19; 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 · 24796854