Molecule card · MolClass #3487

8003-03-0

8003-03-0: 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: 3487
InChIKey: NHEPQPHJXSVOGF-UHFFFAOYSA-N
Canonical SMILES: NC=1C=CN(C(=O)N=1)C5OC(COP(=O)(O)OC2C(O)C(OC2(CO))n4cnc3c(N)ncnc34)C(O)C5(O)
Standard InChI: InChI=1S/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-28)36-18(13(14)31)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)
Stored Murcko scaffold: n1cnc2c(ncn2C3OCC(OPOCC4OC(N5[CH]N=CC=C5)CC4)C3)c1

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.

8003-03-0#7540

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 293.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: -5.108; 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 · 8003-03-0