Molecule card · MolClass #42134

4264742

4264742: 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: 4264742Mitochondrial Fusion · compound_name
MolClass ID: 42134
InChIKey: AXQWUUWSJHUBJM-UHFFFAOYSA-N
Canonical SMILES: CCOCCSc2nnc1nc(C)cc(C)n12
Standard InChI: InChI=1S/C11H16N4OS/c1-4-16-5-6-17-11-14-13-10-12-8(2)7-9(3)15(10)11/h7H,4-6H2,1-3H3
Stored Murcko scaffold: n1nc2ncccn2c1

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.

1940685#14723
863878#26237
14746450#28292
26665801#28669
851268#29444
4257186#36140
849737#36508
7966675#36663
22400490#37681
3714223#39556
14726567#40242
24808044#40602
7967011#41888
847713#44596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 77.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.284; 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 · 4264742