Molecule card · MolClass #19743

1254

1254: 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: 19743
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Canonical SMILES: NC(=N)NCc1ccc(cc1)C2CCC(=CI)OC2(=O)
Standard InChI: InChI=1S/C14H16IN3O2/c15-7-11-5-6-12(13(19)20-11)10-3-1-9(2-4-10)8-18-14(16)17/h1-4,7,12H,5-6,8H2,(H4,16,17,18)/b11-7-
Stored Murcko scaffold: O1[CH]CCC([CH]1)c2ccccc2

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.

2707#21135

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.201 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.888; 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.

Thrombin Molecule Binding
Dataset #14 · 1254