Molecule card · MolClass #12581

1914334

1914334: 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: 12581
InChIKey: DHYUZGSQWCGEJA-UHFFFAOYSA-N
Canonical SMILES: Fc1cccc(c1)N=NNc2ccc(c(c2)Cl)Cl
Standard InChI: InChI=1S/C12H8Cl2FN3/c13-11-5-4-10(7-12(11)14)17-18-16-9-3-1-2-8(15)6-9/h1-7H,(H,16,17)
Stored Murcko scaffold: N(=Nc1ccccc1)Nc2ccccc2

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.

136-35-6#4509
56120-28-6#5484
1914941#12661
1915201#12691
1914139#12833
1914135#12834
1914129#13632
1914187#13731
1914312#13736
1914134#13738
1914458#16597
26671142#30187
14734145#41505
14730847#41546
14731982#42649
24823178#42937
14734320#43753
24814687#44520
17432519#48002

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 36.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.117 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.534; 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 · 1914334