Molecule card · MolClass #45241

24826785

24826785: 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: 24826785Mitochondrial Fusion · compound_name
MolClass ID: 45241
InChIKey: XCWCEGGPOXKXHJ-RGVLZGJSSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=NN3C=NN(Cc2ccccc2Cl)C3=S
Standard InChI: InChI=1S/C18H18ClN5S/c1-22(2)16-9-7-14(8-10-16)11-20-24-13-21-23(18(24)25)12-15-5-3-4-6-17(15)19/h3-11,13H,12H2,1-2H3/b20-11+
Stored Murcko scaffold: N(=Cc1ccccc1)N2C=NN([CH]2)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.

24826803#33818
22410206#42770
22410159#43379
24826806#46940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.196; 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 · 24826785