Molecule card · MolClass #16597

1914458

1914458: 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: 16597
InChIKey: KADFLKNUPOKHTH-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(NN=Nc1ccccc1I))[N+](=O)[O-]
Standard InChI: InChI=1S/C13H11IN4O3/c1-21-13-8-9(18(19)20)6-7-12(13)16-17-15-11-5-3-2-4-10(11)14/h2-8H,1H3,(H,15,16)
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
1914139#12833
1914135#12834
1914129#13632
1914187#13731
1914312#13736
1914134#13738
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.156 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; 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.

Auto-fluorescence Prediction
Dataset #13 · 1914458