Molecule card · MolClass #20923

2482

2482: 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: 20923
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Canonical SMILES: NCc1cccc(c1)NC(=O)CN4CCCCC(NC(=O)c2ccc(cc2)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C28H30N4O3/c29-18-20-7-6-10-24(17-20)30-26(33)19-32-16-5-4-11-25(28(32)35)31-27(34)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-3,6-10,12-15,17,25H,4-5,11,16,18-19,29H2,(H,30,33)(H,31,34)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN2[CH]C(N[CH]c3ccc(cc3)-c4ccccc4)CCCC2

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.

916#19410
4970#23290

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.937; 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 · 2482