Molecule card · MolClass #36047

24797231

24797231: 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: 24797231Mitochondrial Fusion · compound_name
MolClass ID: 36047
InChIKey: ULEMRGJHRPAYEQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3(C)(NC(c1ccco1)C2C(=O)N(C)C(=O)C23)
Standard InChI: InChI=1S/C15H18N2O5/c1-4-21-14(20)15(2)10-9(12(18)17(3)13(10)19)11(16-15)8-6-5-7-22-8/h5-7,9-11,16H,4H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C2CNC(c3occc3)C2[CH]1

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.

846918#27800
853511#36176
24809279#36191
14722100#36921

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.835; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24797231