Molecule card · MolClass #47080

24782182

24782182: 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: 24782182Mitochondrial Fusion · compound_name
MolClass ID: 47080
InChIKey: DBWUKIMJRWRTSX-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN2CCN(Cc1ccccc1C(F)(F)F)CC2(CCO)
Standard InChI: InChI=1S/C18H27F3N2O/c1-14(2)11-23-9-8-22(13-16(23)7-10-24)12-15-5-3-4-6-17(15)18(19,20)21/h3-6,14,16,24H,7-13H2,1-2H3
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
24800799#40421
4241059#40802
24800204#42900
24785434#46970
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: 344.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.105; 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 · 24782182