Molecule card · MolClass #7267

39007-51-7

39007-51-7: 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: 7267
InChIKey: LRPBXXZUPUBCAP-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(C(O)C1(O))n3cnc2c4nccn4(cnc23)
Standard InChI: InChI=1S/C12H13N5O4/c18-3-6-8(19)9(20)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-20H,3H2
Stored Murcko scaffold: n1ccn2cnc3c(ncn3C4OCCC4)c12

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.

68498-25-9#7237
68498-25-9#8455

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.025; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 39007-51-7