Molecule card · MolClass #41159

24787115

24787115: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24787115Mitochondrial Fusion · compound_name
MolClass ID: 41159
InChIKey: YTYAAHOPRAVKJV-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)NC(c1cc(c2cccnc2(c1(O)))Cl)c3cccs3
Standard InChI: InChI=1S/C17H15ClN2O2S/c1-2-14(21)20-15(13-6-4-8-23-13)11-9-12(18)10-5-3-7-19-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,20,21)
Stored Murcko scaffold: n1cccc2ccc(cc12)Cc3sccc3

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.

17508334#38112
17504919#38457
17432669#40014
24803085#41246
24801735#43368
24803384#44613

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.058; 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 · 24787115
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1102