Molecule card · MolClass #19876

1387

1387: 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: 19876
InChIKey: NEOKRLIESSUWLL-PKTZIBPZSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)
Standard InChI: InChI=1S/C27H36N6O4/c28-26(29)31-16-8-7-15-30-24(34)23-14-9-17-33(23)25(35)22(18-20-10-3-1-4-11-20)32-27(36)37-19-21-12-5-2-6-13-21/h1-6,10-13,22-23H,7-9,14-19H2,(H,30,34)(H,32,36)(H4,28,29,31)/t22-,23+/m1/s1
Stored Murcko scaffold: O([CH]NC([CH]N1CCCC1)Cc2ccccc2)Cc3ccccc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.98; 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 · 1387