Molecule card · MolClass #36110

22402085

22402085: 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: 22402085Mitochondrial Fusion · compound_name
MolClass ID: 36110
InChIKey: CDYLYEWVJPCVFY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c[n+](c1)C=3[N-]C(=O)SC=3(C=NNC(Nc2ccccc2)=S)
Standard InChI: InChI=1S/C18H17N5OS2/c1-12-8-13(2)11-23(10-12)16-15(26-18(24)21-16)9-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25)
Stored Murcko scaffold: N(=CC=1S[CH][N-]C1[n+]2ccccc2)N[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.

22402247#35954
22402177#36145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.906; 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 · 22402085