Molecule card · MolClass #44956

22402830

22402830: 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: 22402830Mitochondrial Fusion · compound_name
MolClass ID: 44956
InChIKey: LSFHDYCEIGWKAN-UHFFFAOYSA-N
Canonical SMILES: CNC1=NN=C(CS1)c2cc(C)n(c2(C))C4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C21H24N6OS/c1-13-11-17(18-12-29-21(22-4)24-23-18)14(2)26(13)19-15(3)25(5)27(20(19)28)16-9-7-6-8-10-16/h6-11H,12H2,1-5H3,(H,22,24)
Stored Murcko scaffold: N=1N=C(c2ccn(c2)C3=CNN([CH]3)c4ccccc4)CSC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.565; 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 · 22402830