Molecule card · MolClass #3097

16339-07-4

16339-07-4: 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

MolClass ID: 3097
InChIKey: CEAIOKFZXJMDAS-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)N=O
Standard InChI: InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3
Stored Murcko scaffold: N1CCNCC1

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.

LOPAC 00340#276
140-31-8#2817
55380-34-2#3061
110-85-0#3622
140-79-4#3704
103-76-4#5107
55556-88-2#5481
106-58-1#6306
109-01-3#6780
5632-47-3#6853
55556-94-0#6925
7209-38-3#7372
861004#25846
24812862#29136
847984#39141
857762#47583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 129.161 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.403; 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.

Toxicity Benchmark
Dataset #5 · 16339-07-4