Molecule card · MolClass #2999

128669-18-1

128669-18-1: 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: 2999
InChIKey: DAPYEYUIKCGGPG-UHFFFAOYSA-N
Canonical SMILES: C#CCOCCN1C=CN(C)C1(C=NO)
Standard InChI: InChI=1S/C10H15N3O2/c1-3-7-15-8-6-13-5-4-12(2)10(13)9-11-14/h1,4-5,9-10,14H,6-8H2,2H3
Stored Murcko scaffold: C1=CNCN1

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: 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: 48.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.245 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.783; 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 · 128669-18-1