Molecule card · MolClass #22288

3921

3921: 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: 22288
InChIKey: WKYZTNUDHMDOAY-UHFFFAOYSA-N
Canonical SMILES: CCCN1CCC(CC1)NC(=O)c5cc2ccccc2n5(Cc3cc(on3)c4ccc(Cl)s4)
Standard InChI: InChI=1S/C25H27ClN4O2S/c1-2-11-29-12-9-18(10-13-29)27-25(31)21-14-17-5-3-4-6-20(17)30(21)16-19-15-22(32-28-19)23-7-8-24(26)33-23/h3-8,14-15,18H,2,9-13,16H2,1H3,(H,27,31)
Stored Murcko scaffold: n1oc(cc1Cn2c([CH]NC3CCNCC3)cc4ccccc42)-c5sccc5

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.

1705#20179
1715#20189
4905#23228

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.027 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.723; 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 · 3921