Molecule card · MolClass #4541

13687-09-7

13687-09-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4541
InChIKey: NZPKARLAFLAVLO-UHFFFAOYSA-N
Canonical SMILES: CNP(N1CC1)(N2CC2)=S
Standard InChI: InChI=1S/C5H12N3PS/c1-6-9(10,7-2-3-7)8-4-5-8/h2-5H2,1H3,(H,6,10)
Stored Murcko scaffold: P(N1CC1)N2CC2

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.

ZINC04720860#23648

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 177.209 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.731; 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 · 13687-09-7