Structure of molecule 47020

Molecule card · MolClass #47020

24807421

24807421: 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
24807421Mitochondrial Fusion · compound_name
MolClass ID
47020
InChIKey
APQSBIWSPAOSRK-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1(OC))C2C(=C(C)N(C)C(=O)N2(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C16H21N3O5/c1-6-24-12-8-7-11(9-13(12)23-5)15-14(19(21)22)10(2)17(3)16(20)18(15)4/h7-9,15H,6H2,1-5H3
Stored Murcko scaffold
[N]1[CH][N]C(C=C1)c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
85.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
335.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.545
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 · 24807421