Molecule card · MolClass #49364

24810493

24810493: 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: 24810493Mitochondrial Fusion · compound_name
MolClass ID: 49364
InChIKey: INWBQGWULWZBFO-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(N(Cc2ccccc2)Cc3ccccn3)=S
Standard InChI: InChI=1S/C22H23N3S/c1-2-18-11-13-20(14-12-18)24-22(26)25(16-19-8-4-3-5-9-19)17-21-10-6-7-15-23-21/h3-15H,2,16-17H2,1H3,(H,24,26)
Stored Murcko scaffold: n1ccccc1CN([CH]Nc2ccccc2)Cc3ccccc3

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.

24810424#49620
24810403#49624
24782897#49779
24782905#49780
24783220#49781
24782906#49783

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: 60.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.412; 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 · 24810493