Molecule card · MolClass #43966

24815313

24815313: 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: 24815313Mitochondrial Fusion · compound_name
MolClass ID: 43966
InChIKey: DIFCCSNMPQOYBD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cnn2c(O)c(C(C)C)c(C)nc12
Standard InChI: InChI=1S/C12H15N3O3/c1-6(2)9-7(3)14-10-8(12(17)18-4)5-13-15(10)11(9)16/h5-6,16H,1-4H3
Stored Murcko scaffold: n1cccn2nccc12

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.

26033#11217
1933694#14764
2062818#14884
1950452#14965
3027311#15320
1911889#15346
1911335#15737
24804268#26127
24792298#27163
24790985#27388
24824579#27818
24820572#28096
846578#28999
14737753#29810
4240865#31545
26728706#32247
14739322#32837
24821340#33263
4257960#35850
24830278#35935

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.224; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24815313