Molecule card · MolClass #4626

131862-15-2

131862-15-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4626
InChIKey: GRQOSTWVZBKPGG-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c1cccc2c3ccccc3(cnc12)
Standard InChI: InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)16-9-5-8-15-14-7-4-3-6-13(14)12-20-17(15)16/h3-9,12H,10-11H2,1-2H3,(H,19,22)
Stored Murcko scaffold: n1cc2ccccc2c3ccccc13

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.

229-87-8#8488
26664835#31983
49732327#32726

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.649; 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 · 131862-15-2