Molecule card · MolClass #4254

17804-35-2

17804-35-2: 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: 4254
InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)n2c(NC(=O)OC)nc1ccccc12
Standard InChI: InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
Stored Murcko scaffold: [N]1C=Nc2ccccc12

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.

24831756#32574
14740791#43873
24785971#46415

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.024; 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 · 17804-35-2
Ames Categorization
Dataset #6 · 17804-35-2