Structure of molecule 48067

Molecule card · MolClass #48067

24841363

24841363: 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
24841363Mitochondrial Fusion · compound_name
MolClass ID
48067
InChIKey
URTYDVLRHSYPOH-UHFFFAOYSA-N
Canonical SMILES
CC(OC(=O)Cc1nnc(O)c2ccccc12)C(=O)Nc3cccc(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H16N4O6/c1-11(18(25)20-12-5-4-6-13(9-12)23(27)28)29-17(24)10-16-14-7-2-3-8-15(14)19(26)22-21-16/h2-9,11H,10H2,1H3,(H,20,25)(H,22,26)
Stored Murcko scaffold
n1nc(c2ccccc2c1)C[CH]OC[CH]Nc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
144.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.521
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 · 24841363