Structure of molecule 47117

Molecule card · MolClass #47117

24823848

24823848: 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
24823848Mitochondrial Fusion · compound_name
MolClass ID
47117
InChIKey
BNFKMWRFJZZESN-UHFFFAOYSA-N
Canonical SMILES
NC(=O)c3nn(CC(=O)Nc1ccc2OCOc2(c1))cc3[N+](=O)[O-]
Standard InChI
InChI=1S/C13H11N5O6/c14-13(20)12-8(18(21)22)4-17(16-12)5-11(19)15-7-1-2-9-10(3-7)24-6-23-9/h1-4H,5-6H2,(H2,14,20)(H,15,19)
Stored Murcko scaffold
n1cccn1C[CH]Nc2ccc3OCOc3c2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
151.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.257 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.154
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 · 24823848