Structure of molecule 42026

Molecule card · MolClass #42026

14729211

14729211: 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
14729211Mitochondrial Fusion · compound_name
MolClass ID
42026
InChIKey
CDYFCGLOQBEAPG-UHFFFAOYSA-N
Canonical SMILES
COc4cc5CCN(C(=O)Cn3ncc2COc1ccc(C)cc1c23)C(C)c5(cc4(OC))
Standard InChI
InChI=1S/C25H27N3O4/c1-15-5-6-21-20(9-15)25-18(14-32-21)12-26-28(25)13-24(29)27-8-7-17-10-22(30-3)23(31-4)11-19(17)16(27)2/h5-6,9-12,16H,7-8,13-14H2,1-4H3
Stored Murcko scaffold
n1cc2c(-c3ccccc3OC2)n1C[CH]N4Cc5ccccc5CC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
65.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.625
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 · 14729211