Molecule card · MolClass #2459

94887-71-5

94887-71-5: 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: 2459
InChIKey: SJQPCKVDKVTPGZ-UHFFFAOYSA-N
Canonical SMILES: Nc2c(O)cc(Cc1cc(OS(=O)(=O)O)c(N)c(c1)Cl)cc2Cl
Standard InChI: InChI=1S/C13H12Cl2N2O5S/c14-8-2-6(4-10(18)12(8)16)1-7-3-9(15)13(17)11(5-7)22-23(19,20)21/h2-5,18H,1,16-17H2,(H,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.798; 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 · 94887-71-5