Molecule card · MolClass #5650

528-74-5

528-74-5: 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: 5650
InChIKey: MCEHFIXEKNKSRW-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2(n1))c3c(cc(cc3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl
Standard InChI: InChI=1S/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
Stored Murcko scaffold: n1cnc2ncc(nc2c1)CNc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 210.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.424; 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 · 528-74-5