Molecule card · MolClass #13444

1776849

1776849: 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: 13444
InChIKey: AGNINZGFVUSENP-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])c3csc(Nc2ccc(cc2)Cl)n3
Standard InChI: InChI=1S/C17H14ClN3O3S/c1-2-24-16-8-3-11(9-15(16)21(22)23)14-10-25-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,2H2,1H3,(H,19,20)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)Nc3ccccc3

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.

N-(2-fluorophenyl)-4-phenyl-1,3-thiazol-2-amine#2398
648607#11079
1922952#13687
1375498#17620
1906-0077#24347
2293-4303#24363
4112-3656#24398
4469-0432#24405
5186-0398#24427
8002-9863#24441
0945-0278#24603
5186-0046#24732
24815857#49253
BTB 07002#80334
Br.[O-][N+](=O)c1cccc(c1)c1csc(Nc2ccccc2Cl)n1#154649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.831 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.582; 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.

Xenopus Actin Polymerization
Dataset #12 · 1776849