Molecule card · MolClass #38039

858555

858555: 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: 858555Mitochondrial Fusion · compound_name
MolClass ID: 38039
InChIKey: LAPWMKGSGLMNJI-UHFFFAOYSA-N
Canonical SMILES: CCSC2(N=C(N)C1(C#N)(C(NC(C)=C(C)C12(C#N))c3ccccc3))SCC
Standard InChI: InChI=1S/C21H25N5S2/c1-5-27-21(28-6-2)20(13-23)14(3)15(4)25-17(16-10-8-7-9-11-16)19(20,12-22)18(24)26-21/h7-11,17,25H,5-6H2,1-4H3,(H2,24,26)
Stored Murcko scaffold: N1=CC2C(C=CNC2c3ccccc3)C1

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.

14742416#28318
14742467#36810
14742418#39366

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.497; 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 · 858555