Molecule card · MolClass #2949

133762-78-4

133762-78-4: 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: 2949
InChIKey: INFBWWNCWSACFC-UHFFFAOYSA-N
Canonical SMILES: N#N=NCC(O)Cn2ncc1c(N)ncnc12
Standard InChI: InChI=1S/C8H10N8O/c9-7-6-2-14-16(8(6)12-4-11-7)3-5(17)1-13-15-10/h2,4-5,17H,1,3H2,(H2,9,11,12)
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
315-30-0#6392
17406762#27183
26664369#28276
24816098#31621
24815896#38281
3716147#39898
24823121#47297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.842; 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 · 133762-78-4