Structure of molecule 51554

Molecule card · MolClass #51554

14736125

14736125: 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
14736125Mitochondrial Fusion · compound_name
MolClass ID
51554
InChIKey
PPWMMWQBJRDQFH-SOFGYWHQSA-N
Canonical SMILES
OCCCN2C(=O)c3ccccc3(N=C2(C=Cc1ccc(o1)[N+](=O)[O-]))
Standard InChI
InChI=1S/C17H15N3O5/c21-11-3-10-19-15(8-6-12-7-9-16(25-12)20(23)24)18-14-5-2-1-4-13(14)17(19)22/h1-2,4-9,21H,3,10-11H2/b8-6+
Stored Murcko scaffold
n1cc2ccccc2nc1C=Cc3occc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
109.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.319 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.477
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 · 14736125