Molecule card · MolClass #12833

1914139

1914139: 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: 12833
InChIKey: IMGXGCVDXOFRBD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2ccccc2(N=NNc1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C15H14N4O4/c1-2-23-15(20)13-8-3-4-9-14(13)17-18-16-11-6-5-7-12(10-11)19(21)22/h3-10H,2H2,1H3,(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
1914334#12581
1914941#12661
1915201#12691
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.582; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1914139