Structure of molecule 2860

Molecule card · MolClass #2860

8062-14-4

8062-14-4: 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
2860
InChIKey
YRTOSLMOOGTQOI-UHFFFAOYSA-N
Canonical SMILES
Nc2cc(N)c(cc2(N=Nc1ccc(cc1)S(N)(=O)=O))N=Nc3ccc(cc3)S(N)(=O)=O
Standard InChI
InChI=1S/C18H18N8O4S2/c19-15-9-16(20)18(26-24-12-3-7-14(8-4-12)32(22,29)30)10-17(15)25-23-11-1-5-13(6-2-11)31(21,27)28/h1-10H,19-20H2,(H2,21,27,28)(H2,22,29,30)
Stored Murcko scaffold
N(=Nc1cccc(N=Nc2ccccc2)c1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
238.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.542
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 · 8062-14-4