Structure of molecule 40819

Molecule card · MolClass #40819

17509606

17509606: 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
17509606Mitochondrial Fusion · compound_name
MolClass ID
40819
InChIKey
IYAGELTYGVQHSV-UHFFFAOYSA-N
Canonical SMILES
COC(CNC(=O)c1ccc(c(c1)[N+](=O)[O-])N3CCc2ccccc23)OC
Standard InChI
InChI=1S/C19H21N3O5/c1-26-18(27-2)12-20-19(23)14-7-8-16(17(11-14)22(24)25)21-10-9-13-5-3-4-6-15(13)21/h3-8,11,18H,9-10,12H2,1-2H3,(H,20,23)
Stored Murcko scaffold
c1ccc(cc1)N2c3ccccc3CC2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
93.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.854
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 · 17509606