Molecule card · MolClass #47039

24782623

24782623: 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: 24782623Mitochondrial Fusion · compound_name
MolClass ID: 47039
InChIKey: YIZYRSAPVHEIOK-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)N1CCOCC1)N4C(=O)C5C2C=CC(C3CC23)C5(C4(=O))
Standard InChI: InChI=1S/C18H22N2O4/c1-9(16(21)19-4-6-24-7-5-19)20-17(22)14-10-2-3-11(13-8-12(10)13)15(14)18(20)23/h2-3,9-15H,4-8H2,1H3
Stored Murcko scaffold: O1CCN([CH]CN2[CH]C3C4C=CC(C3[CH]2)C5CC45)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.255; 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 · 24782623