Molecule card · MolClass #2658

NOCAS_M36

NOCAS_M36: 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: 2658
InChIKey: KYIAWOXNPBANEW-UHFFFAOYSA-N
Canonical SMILES: CC(O)CN(C)c1ccc(NN)nn1
Standard InChI: InChI=1S/C8H15N5O/c1-6(14)5-13(2)8-4-3-7(10-9)11-12-8/h3-4,6,14H,5,9H2,1-2H3,(H,10,11)
Stored Murcko scaffold: n1ncccc1

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.

155164-65-1#4895
155164-63-9#5370
155164-64-0#6837
91626-52-7#6868
123-33-1#7427
1044584#16638
2061272#17870
17414030#25675
14728127#25687
7972504#25803
3716843#27556
24808610#27654
845715#27814
842807#29014
24784502#39096
22409814#39907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.238 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.11; 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 · NOCAS_M36
Ames Categorization
Dataset #6 · 64000-73-3