Molecule card · MolClass #22306

3939

3939: 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: 22306
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nc(C(N)=O)c2N=CN(C(=O)c23)c4ccc(cc4(F))c6ccccc6(CN5CCCC5)
Standard InChI: InChI=1S/C30H27FN6O3/c1-40-22-11-9-21(10-12-22)37-28-26(27(34-37)29(32)38)33-18-36(30(28)39)25-13-8-19(16-24(25)31)23-7-3-2-6-20(23)17-35-14-4-5-15-35/h2-3,6-13,16,18H,4-5,14-15,17H2,1H3,(H2,32,38)
Stored Murcko scaffold: N1=CN([CH]c2c1cnn2-c3ccccc3)c4ccc(cc4)-c5ccccc5CN6CCCC6

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.

3068#21487
3074#21492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 106.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.865; 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 · 3939