Molecule card · MolClass #47671

4265228

4265228: 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: 4265228Mitochondrial Fusion · compound_name
MolClass ID: 47671
InChIKey: PRZUTUPQQUCGRJ-UHFFFAOYSA-N
Canonical SMILES: CC5=C(NC(=O)CN3C(=O)c2cccc1cccc3(c12))C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C24H20N4O3/c1-15-22(24(31)28(26(15)2)17-10-4-3-5-11-17)25-20(29)14-27-19-13-7-9-16-8-6-12-18(21(16)19)23(27)30/h3-13H,14H2,1-2H3,(H,25,29)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]Cn3cc4cccc5cccc3c54

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.17; 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 · 4265228