Molecule card · MolClass #22107

3721

3721: 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: 22107
InChIKey: LALPVLXDCXEYDO-KRWDZBQOSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)CC2CCCC2)
Standard InChI: InChI=1S/C20H28N4O2/c21-19(22)16-9-7-15(8-10-16)13-23-20(26)17-6-3-11-24(17)18(25)12-14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCC3)CCC2

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.

3720#22106
3725#22111

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.081; 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 · 3721