Molecule card · MolClass #4178

38915-40-1

38915-40-1: 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: 4178
InChIKey: YLQOANKELSHGPB-UHFFFAOYSA-N
Canonical SMILES: CCCCOc2ccc3nc1cc(ccc1c(NCCCN(CC)CCCl)c3(n2))Cl
Standard InChI: InChI=1S/C23H30Cl2N4O/c1-3-5-15-30-21-10-9-19-23(28-21)22(18-8-7-17(25)16-20(18)27-19)26-12-6-13-29(4-2)14-11-24/h7-10,16H,3-6,11-15H2,1-2H3,(H,26,27)
Stored Murcko scaffold: n1cccc2nc3ccccc3cc12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.977; 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 · 38915-40-1
Ames Categorization
Dataset #6 · 38915-40-1