Molecule card · MolClass #40602

24808044

24808044: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24808044Mitochondrial Fusion · compound_name
MolClass ID: 40602
InChIKey: SFGRTIZDBHISJX-UHFFFAOYSA-N
Canonical SMILES: CC(C)CSc2nnc1nc(C)cc(C)n12
Standard InChI: InChI=1S/C11H16N4S/c1-7(2)6-16-11-14-13-10-12-8(3)5-9(4)15(10)11/h5,7H,6H2,1-4H3
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
7967011#41888
4264742#42134
847713#44596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.129; 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 · 24808044