Structure of molecule 37777

Molecule card · MolClass #37777

24813311

24813311: 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
24813311Mitochondrial Fusion · compound_name
MolClass ID
37777
InChIKey
KQBLDEJIAOUMDH-UHFFFAOYSA-N
Canonical SMILES
CC1=CN(C(=O)NC1(=O))C3OC(COC(=O)c2ccccc2)C(O)C3Cl
Standard InChI
InChI=1S/C17H17ClN2O6/c1-9-7-20(17(24)19-14(9)22)15-12(18)13(21)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,21H,8H2,1H3,(H,19,22,24)
Stored Murcko scaffold
O([CH]c1ccccc1)CC2OC(N3C=C[CH]N[CH]3)CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
105.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.78 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.974
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 · 24813311