Molecule card · MolClass #4741

87638-04-8

87638-04-8: 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: 4741
InChIKey: UIMOJFJSJSIGLV-UHFFFAOYSA-N
Canonical SMILES: NC(=O)OCC2C(NC(=O)C(=NOCC(=O)O)c1csc(N)n1)C(=O)N2S(=O)(=O)O
Standard InChI: InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)
Stored Murcko scaffold: n1cscc1[CH][CH]NC2[CH][N]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.

Aztreonam#1765
CC1C(NC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1S(O)(=O)=O#155437

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 290.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.167; 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 · 87638-04-8