Molecule card · MolClass #49368

24813145

24813145: 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: 24813145Mitochondrial Fusion · compound_name
MolClass ID: 49368
InChIKey: ZZONPNBTGBOHIB-UHFFFAOYSA-N
Canonical SMILES: COCCN(C(C)c1cccs1)C(Nc2c(C)cc(C)cc2(C))=S
Standard InChI: InChI=1S/C19H26N2OS2/c1-13-11-14(2)18(15(3)12-13)20-19(23)21(8-9-22-5)16(4)17-7-6-10-24-17/h6-7,10-12,16H,8-9H2,1-5H3,(H,20,23)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)Cc2sccc2

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.

24781861#34721
24823398#49571
24812647#49858
17510548#50525

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.251; 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 · 24813145