Molecule card · MolClass #47735

24813168

24813168: 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: 24813168Mitochondrial Fusion · compound_name
MolClass ID: 47735
InChIKey: AALPWUGBAOXTOC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCNC(=O)CCC(=O)NNc2nc1ccccc1c3nc(C)nn23
Standard InChI: InChI=1S/C21H30N8O2/c1-4-28(5-2)14-8-13-22-18(30)11-12-19(31)25-26-21-24-17-10-7-6-9-16(17)20-23-15(3)27-29(20)21/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H,22,30)(H,24,26)(H,25,31)
Stored Murcko scaffold: n1cnn2cnc3ccccc3c12

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.

17509510#29715
4242234#30368
4261765#31523
24806429#33151
17509623#39409
24813710#44455
24813166#44954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.162; 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 · 24813168