Molecule card · MolClass #37641

4246394

4246394: 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: 4246394Mitochondrial Fusion · compound_name
MolClass ID: 37641
InChIKey: LHULDYOHOFDUNM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Cl)N4C(=O)C2CCCN2C4(c3ccc(C)o3)
Standard InChI: InChI=1S/C18H19ClN2O3/c1-11-5-7-16(24-11)17-20-9-3-4-14(20)18(22)21(17)12-6-8-15(23-2)13(19)10-12/h5-8,10,14,17H,3-4,9H2,1-2H3
Stored Murcko scaffold: o1cccc1C2N([CH]C3N2CCC3)c4ccccc4

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.

24819388#31231
24790375#36839
7965074#37320
4243691#37850

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.762; 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 · 4246394