Molecule card · MolClass #40635

22415154

22415154: 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: 22415154Mitochondrial Fusion · compound_name
MolClass ID: 40635
InChIKey: CAEFGRGFSOCOLR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NNC(C(=O)c1ccc(cc1)Cl)C3(c2ccccc2)
Standard InChI: InChI=1S/C19H17ClN2O3/c1-2-25-19(24)17-15(12-6-4-3-5-7-12)16(21-22-17)18(23)13-8-10-14(20)11-9-13/h3-11,15-16,21H,2H2,1H3
Stored Murcko scaffold: N1=CC(c2ccccc2)C([CH]c3ccccc3)N1

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.

14736012#41668
14743152#43016
24786027#43097

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.804 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.829; 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 · 22415154