Structure of molecule 39844

Molecule card · MolClass #39844

24783151

24783151: 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
24783151Mitochondrial Fusion · compound_name
MolClass ID
39844
InChIKey
VFDDAIZJNOTMLC-FTRANCOISA-N
Canonical SMILES
CCOc4ccc(C=CC(O)=C3C(=O)N(C)C1(C)(CC3(c2ccccc2(O1))))cc4(OC)
Standard InChI
InChI=1S/C25H27NO5/c1-5-30-21-13-11-16(14-22(21)29-4)10-12-19(27)23-18-15-25(2,26(3)24(23)28)31-20-9-7-6-8-17(18)20/h6-14,18,27H,5,15H2,1-4H3/b12-10+,23-19-
Stored Murcko scaffold
[N]1[CH]C(=CC=Cc2ccccc2)C3c4ccccc4OC1C3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
68.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
421.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.391
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24783151