Molecule card · MolClass #21241

2813

2813: 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: 21241
InChIKey: LFQKKDQARMOYOT-GMAHTHKFSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CC(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H36N6O5S/c27-26(28)31-12-9-18(10-13-31)14-24(34)29-16-21-6-3-11-32(21)25(35)23(17-33)30-38(36,37)22-8-7-19-4-1-2-5-20(19)15-22/h1-2,4-5,7-8,15,18,21,23,30,33H,3,6,9-14,16-17H2,(H3,27,28)(H,29,34)/t21-,23-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]CC2CCNCC2)c3ccc4ccccc4c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.746; 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 · 2813