Molecule card · MolClass #5809

89786-04-9

89786-04-9: 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: 5809
InChIKey: LPQZKKCYTLCDGQ-UHFFFAOYSA-N
Canonical SMILES: CC3(Cn1ccnn1)(C(C(=O)O)N2C(=O)CC2S3(=O)(=O))
Standard InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)
Stored Murcko scaffold: n1nn(cc1)CC2SC3N([CH]C3)C2

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.

89786-04-9#7495

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.116; 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 · 89786-04-9