Molecule card · MolClass #46550

4248778

4248778: 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: 4248778Mitochondrial Fusion · compound_name
MolClass ID: 46550
InChIKey: WEAACNKSQNGWGC-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)CC3C(=O)N(Cc1ccccc1)C(C)c4nc2ccccc2n34
Standard InChI: InChI=1S/C24H28N4O2/c1-3-4-14-25-22(29)15-21-24(30)27(16-18-10-6-5-7-11-18)17(2)23-26-19-12-8-9-13-20(19)28(21)23/h5-13,17,21H,3-4,14-16H2,1-2H3,(H,25,29)
Stored Murcko scaffold: n1c2ccccc2n3c1CN([CH]C3)Cc4ccccc4

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.

14731192#47727
24813607#47733

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.243; 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 · 4248778