Structure of molecule 12617

Molecule card · MolClass #12617

1914355

1914355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17508588Mitochondrial Fusion · compound_name
MolClass ID
12617
InChIKey
QABZKECKKQKKQZ-UHFFFAOYSA-N
Canonical SMILES
CC1CC(=O)NN=C1c2ccc(N)c(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C11H12N4O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-3,5-6H,4,12H2,1H3,(H,13,16)
Stored Murcko scaffold
N=1N[CH]CCC1c2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
110.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.568
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1914355

  • Mitochondrial Fusion

    Dataset #19 · 17508588