Molecule card · MolClass #47546

4248387

4248387: 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: 4248387Mitochondrial Fusion · compound_name
MolClass ID: 47546
InChIKey: DULODOQAXZWVNB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2C(=O)C=C(NC2(=O))N3CCOCC3
Standard InChI: InChI=1S/C15H17N3O4/c1-21-12-4-2-11(3-5-12)18-14(19)10-13(16-15(18)20)17-6-8-22-9-7-17/h2-5,10H,6-9H2,1H3,(H,16,20)
Stored Murcko scaffold: O1CCN(C2=C[CH]N([CH]N2)c3ccccc3)CC1

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.

7969740#45374
4246887#45553
7969858#45614

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.169; 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 · 4248387