Molecule card · MolClass #7106

NOCAS_M322

NOCAS_M322: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7106
InChIKey: RFKITWRHKUYMRJ-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C3=NN(c1ccc(cc1)S(=O)(=O)O)C(=O)C3(N=Nc2ccc(cc2)S(=O)(=O)O)
Standard InChI: InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)
Stored Murcko scaffold: N(=NC1C=NN([CH]1)c2ccccc2)c3ccccc3

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.

1934-21-0#8983
1913360#11359
1913358#11398
1913356#12577
1913605#12583
1917858#13085
49642102#31968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.144; 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 · NOCAS_M322