Structure of molecule 37596

Molecule card · MolClass #37596

24795240

24795240: 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
24795240Mitochondrial Fusion · compound_name
MolClass ID
37596
InChIKey
ZKCMELXOQNGHCC-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(no1)NC(=O)Cn2ccc(n2)[N+](=O)[O-]
Standard InChI
InChI=1S/C9H9N5O4/c1-6-4-7(12-18-6)10-9(15)5-13-3-2-8(11-13)14(16)17/h2-4H,5H2,1H3,(H,10,12,15)
Stored Murcko scaffold
n1occc1N[CH]Cn2nccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
116.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
251.199 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.835
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 · 24795240