Molecule card · MolClass #36753

24819421

24819421: 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: 24819421Mitochondrial Fusion · compound_name
MolClass ID: 36753
InChIKey: LCEUZVMPSHSPLS-UHFFFAOYSA-N
Canonical SMILES: C=CCOC(=O)c1ccc(nc1)n2cnc(C)n2
Standard InChI: InChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3
Stored Murcko scaffold: n1cnn(c1)-c2ncccc2

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.

26727594#28889
26729660#30982
24817792#31542
14734054#36039
14730157#36222
24819281#36513
14730156#37223
FC(F)(F)c1ccc(nc1)n1cncn1#154963

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: 69.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.883; 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 · 24819421