Molecule card · MolClass #40421

24800799

24800799: 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: 24800799Mitochondrial Fusion · compound_name
MolClass ID: 40421
InChIKey: WUHILZDUPLNMOU-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN1CCN(CC1(CCO))Cc2c(F)cccc2Cl
Standard InChI: InChI=1S/C18H28ClFN2O/c1-14(2)6-8-22-10-9-21(12-15(22)7-11-23)13-16-17(19)4-3-5-18(16)20/h3-5,14-15,23H,6-13H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)CN2CCNCC2

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.

Trimetazidine dihydrochloride#1735
24800215#37504
24798417#39474
4241059#40802
24800204#42900
24785434#46970
24782182#47080
CC(=O)NC(=O)C(=CN1CCN(CC1)Cc1ccccc1)C#N#154624
Cl.Cl.COc1ccc(CN2CCNCC2)c(OC)c1OC#155420

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.743; 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 · 24800799