Molecule card · MolClass #5950

79455-30-4

79455-30-4: 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: 5950
InChIKey: KTXBOOWDLPUROC-UHFFFAOYSA-N
Canonical SMILES: CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2
Standard InChI: InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)
Stored Murcko scaffold: n1cccc(c1)[CH]NCCN[CH]c2cnccc2

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.6; 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 · 79455-30-4
Ames Categorization
Dataset #6 · 79455-30-4