Molecule card · MolClass #48450

4242481

4242481: 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: 4242481Mitochondrial Fusion · compound_name
MolClass ID: 48450
InChIKey: SNZSDTRRGFGHBZ-UHFFFAOYSA-N
Canonical SMILES: CCOCCOC(=O)C2=C(C)N(C)C(=O)NC2(c1cc(OC)c(O)c(c1)Cl)
Standard InChI: InChI=1S/C18H23ClN2O6/c1-5-26-6-7-27-17(23)14-10(2)21(3)18(24)20-15(14)11-8-12(19)16(22)13(9-11)25-4/h8-9,15,22H,5-7H2,1-4H3,(H,20,24)
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
4254617#46621
4245968#47113
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.617; 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 · 4242481