Structure of molecule 44822

Molecule card · MolClass #44822

17411819

17411819: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17411819Mitochondrial Fusion · compound_name
MolClass ID
44822
InChIKey
IKQRYDBQZGXJIW-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C4N=C(C=1C(=O)c2ccccc2(C=1(O)))C5C(=O)N(c3ccc(cc3)Cl)C(=O)C45
Standard InChI
InChI=1S/C22H13ClN2O6/c23-9-5-7-10(8-6-9)25-20(28)13-14(21(25)29)17(22(30)31)24-16(13)15-18(26)11-3-1-2-4-12(11)19(15)27/h1-8,13-14,17,26H,(H,30,31)
Stored Murcko scaffold
N1=C(C=2[CH]c3ccccc3C2)C4[CH]N([CH]C4C1)c5ccccc5

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
124.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.802 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.257
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 · 17411819