Molecule card · MolClass #36469

4263032

4263032: 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: 4263032Mitochondrial Fusion · compound_name
MolClass ID: 36469
InChIKey: HEHDSOQUELODQJ-NVNXTCNLSA-N
Canonical SMILES: CCOC(O)=CC=1CC(=O)Nc2cc(C)c(C)cc2(N=1)
Standard InChI: InChI=1S/C15H18N2O3/c1-4-20-15(19)8-11-7-14(18)17-13-6-10(3)9(2)5-12(13)16-11/h5-6,8,19H,4,7H2,1-3H3,(H,17,18)/b15-8-
Stored Murcko scaffold: N1=CC[CH]Nc2ccccc12

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.

1951859#17615
ZINC06202724#23590
4264407#31529
14728292#38196
14727602#38495
863574#40780
7973827#43391

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.034; 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 · 4263032