Structure of molecule 47682

Molecule card · MolClass #47682

4242514

4242514: 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
4242514Mitochondrial Fusion · compound_name
MolClass ID
47682
InChIKey
LGSYLXUJZZVIOI-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)OC(C)(C)C)C(=O)N2CCCC2(C(=O)NC(Cc1ccccc1)C(N)=O)
Standard InChI
InChI=1S/C22H32N4O5/c1-14(24-21(30)31-22(2,3)4)20(29)26-12-8-11-17(26)19(28)25-16(18(23)27)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3,(H2,23,27)(H,24,30)(H,25,28)
Stored Murcko scaffold
[N]1CCCC1[CH]NCCc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
130.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.427
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 · 4242514