Molecule card · MolClass #6780

109-01-3

109-01-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6780
InChIKey: PVOAHINGSUIXLS-UHFFFAOYSA-N
Canonical SMILES: CN1CCNCC1
Standard InChI: InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
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
16339-07-4#3097
110-85-0#3622
140-79-4#3704
103-76-4#5107
55556-88-2#5481
106-58-1#6306
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 100.162 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.533; 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 · 109-01-3
Ames Categorization
Dataset #6 · 109-01-3