Molecule card · MolClass #47433

843805

843805: 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: 843805Mitochondrial Fusion · compound_name
MolClass ID: 47433
InChIKey: KTTNUDVEUZOMRQ-UHFFFAOYSA-N
Canonical SMILES: CCc3ccccc3(NC(=O)Cn1nnc(n1)c2cccs2)
Standard InChI: InChI=1S/C15H15N5OS/c1-2-11-6-3-4-7-12(11)16-14(21)10-20-18-15(17-19-20)13-8-5-9-22-13/h3-9H,2,10H2,1H3,(H,16,21)
Stored Murcko scaffold: n1nn(nc1-c2sccc2)C[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.

650135#11055
24820933#47152

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.768; 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 · 843805