Molecule card · MolClass #40802

4241059

4241059: 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: 4241059Mitochondrial Fusion · compound_name
MolClass ID: 40802
InChIKey: IBEHLLZABMFSQV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(c1cc(OC)c(O)c(c1)OC)(N2CCNC(C)C2)C(F)(F)F
Standard InChI: InChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3
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
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.877; 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 · 4241059