Molecule card · MolClass #40171

24818130

24818130: 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: 24818130Mitochondrial Fusion · compound_name
MolClass ID: 40171
InChIKey: KLBOPMHPTPLEGD-UHFFFAOYSA-N
Canonical SMILES: CCCn2c3cc(C)c(C)cc3(nc2(c1cccnc1(O)))
Standard InChI: InChI=1S/C17H19N3O/c1-4-8-20-15-10-12(3)11(2)9-14(15)19-16(20)13-6-5-7-18-17(13)21/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)
Stored Murcko scaffold: n1cccc(c1)-c2nc3ccccc3[nH]2

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.

1908975#17703
49666472#28846
17409394#29410
24804152#30078
17409856#40948
24804152#41398
14726606#42296
24817890#42398
17409660#44374
17409663#45801
24820292#47747
24809362#48776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.299; 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 · 24818130