Structure of molecule 3785

Molecule card · MolClass #3785

129401-88-3

129401-88-3: 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

MolClass ID
3785
InChIKey
RHLXKNKGQYNPCQ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CCN(CC1)c2ccccc2
Standard InChI
InChI=1S/C13H16N2O/c1-2-13(16)15-10-8-14(9-11-15)12-6-4-3-5-7-12/h2-7H,1,8-11H2
Stored Murcko scaffold
[N]1CCN(c2ccccc2)CC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
23.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
216.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.075
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 · 129401-88-3

  • Ames Categorization

    Dataset #6 · 129401-88-3