Molecule card · MolClass #16474

1913126

1913126: 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: 16474
InChIKey: PTWRBKZKNXCJBF-UHFFFAOYSA-N
Canonical SMILES: N=C1CCN(CC1)CC(=O)c2ccc(c(c2)[N+](=O)[O-])I
Standard InChI: InChI=1S/C13H10IN3O3/c14-11-2-1-9(7-12(11)17(19)20)13(18)8-16-5-3-10(15)4-6-16/h1-7,15H,8H2
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2C=C[CH]C=C2

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.

No other molecules currently have this stored scaffold.

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.142 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 1913126