Molecule card · MolClass #5717

2118-39-0

2118-39-0: 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: 5717
InChIKey: DUUHLAZWLLCPSP-UHFFFAOYSA-N
Canonical SMILES: Nc1cc5c(cc1S(=O)(=O)O)cc(c(N=Nc3ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c4ccc(cc34)S(=O)(=O)O)c5(O))S(=O)(=O)O
Standard InChI: InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2ccc3ccccc3c2)c4ccccc14)c5ccccc5

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.

2519-30-4#4651
2519-30-4#7785

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 346.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 737.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 2118-39-0