Structure of molecule 44823

Molecule card · MolClass #44823

864527

864527: 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
864527Mitochondrial Fusion · compound_name
MolClass ID
44823
InChIKey
DHFLUJGFHVJHIE-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C4=C(N)OC=1c5ccccc5(OC(=O)C=1C34(C(=O)N(C)c2ccccc23))
Standard InChI
InChI=1S/C23H18N2O6/c1-3-29-20(26)17-19(24)31-18-12-8-4-7-11-15(12)30-21(27)16(18)23(17)13-9-5-6-10-14(13)25(2)22(23)28/h4-11H,3,24H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2(C=COC=3c4ccccc4O[CH]C32)c5ccccc15

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
108.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.308
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 · 864527