Structure of molecule 36793

Molecule card · MolClass #36793

3717800

3717800: 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
3717800Mitochondrial Fusion · compound_name
MolClass ID
36793
InChIKey
OEZLBICZCOZJID-UHFFFAOYSA-N
Canonical SMILES
CC1=CN4C(=NC1(=O))OC3C(O)C(COC(=O)c2ccccc2)OC34
Standard InChI
InChI=1S/C17H16N2O6/c1-9-7-19-15-13(25-17(19)18-14(9)21)12(20)11(24-15)8-23-16(22)10-5-3-2-4-6-10/h2-7,11-13,15,20H,8H2,1H3
Stored Murcko scaffold
N=1[CH]C=CN2C1OC3CC(OC23)CO[CH]c4ccccc4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.319 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.941
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 · 3717800