Molecule card · MolClass #4937

13365-37-2

13365-37-2: 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: 4937
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNc2c3ccccc3(nc1ccccc12)
Standard InChI: InChI=1S/C18H21N3/c1-21(2)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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.

View all molecules with this scaffold →

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.337; 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 · 13365-37-2
Ames Categorization
Dataset #6 · 13365-37-2