Molecule card · MolClass #5961

38914-96-4

38914-96-4: 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: 5961
InChIKey: YIGBQRORWFIZKB-UHFFFAOYSA-N
Canonical SMILES: C(CNCCCl)CNc2c3ccccc3(nc1ccccc12)
Standard InChI: InChI=1S/C18H20ClN3/c19-10-13-20-11-5-12-21-18-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)18/h1-4,6-9,20H,5,10-13H2,(H,21,22)
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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.863; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 38914-96-4
Ames Categorization
Dataset #6 · 38914-96-4