Molecule card · MolClass #5912

106626-55-5

106626-55-5: 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: 5912
InChIKey: HASYMRDFVCNFGG-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc1nc3ccccc3(cc12)
Standard InChI: InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)14-7-5-9-17-15(14)12-13-6-3-4-8-16(13)20-17/h3-9,12H,10-11H2,1-2H3,(H,19,22)
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: 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: 2.738; 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 · 106626-55-5
Ames Categorization
Dataset #6 · 106626-55-5