Molecule card · MolClass #18685

169

169: 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: 18685
InChIKey: LQGGRNZLSKPEHI-GIMFDSGOSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)NCC=Cc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C23H29N5O/c1-17(24)28-14-11-22(12-15-28)29-21-9-7-20(8-10-21)27-13-3-5-18-4-2-6-19(16-18)23(25)26/h2-10,16,22,24,27H,11-15H2,1H3,(H3,25,26)/b5-3+,24-17?
Stored Murcko scaffold: O(c1ccc(cc1)NCC=Cc2ccccc2)C3CCNCC3

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.

130#18646
137#18653
142#18658
154#18670
176#18692
3336#21742
3806#22179
3811#22184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.899; 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 · 169