Molecule card · MolClass #48796

24799775

24799775: 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: 24799775Mitochondrial Fusion · compound_name
MolClass ID: 48796
InChIKey: WPICWLDLGSDIJX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(C)COC)Cc2cccc(c2)OC
Standard InChI: InChI=1S/C20H31NO4/c1-5-25-19(22)20(14-17-7-6-8-18(13-17)24-4)9-11-21(12-10-20)16(2)15-23-3/h6-8,13,16H,5,9-12,14-15H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)CC2CCNCC2

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.

1594222#11321
47200943#32985
14726287#36997
24786231#44989
24800277#46910

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.554; 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 · 24799775