Molecule card · MolClass #46621

4254617

4254617: 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: 4254617Mitochondrial Fusion · compound_name
MolClass ID: 46621
InChIKey: CHRXYZTUZJRLMP-UHFFFAOYSA-N
Canonical SMILES: CCOCCOC(=O)C2=C(C)N(C)C(=O)NC2(c1cc(OCC)c(O)c(c1)Cl)
Standard InChI: InChI=1S/C19H25ClN2O6/c1-5-26-7-8-28-18(24)15-11(3)22(4)19(25)21-16(15)12-9-13(20)17(23)14(10-12)27-6-2/h9-10,16,23H,5-8H2,1-4H3,(H,21,25)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccccc2

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.

1774586#17216
46500110#32120
24794399#40192
4245968#47113
4242481#48450
CCOC(=O)C1C(NC(=S)N(C)C=1C)c1ccccc1#152195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.04; 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 · 4254617