Molecule card · MolClass #20854

2406

2406: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20854
InChIKey: NLJGWVWBVAVMER-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)CCCCCCC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C34H50N12O4/c35-31(36)41-27-11-7-25(8-12-27)23-39-33(49)45-19-15-43(16-20-45)29(47)5-3-1-2-4-6-30(48)44-17-21-46(22-18-44)34(50)40-24-26-9-13-28(14-10-26)42-32(37)38/h7-14H,1-6,15-24H2,(H,39,49)(H,40,50)(H4,35,36,41)(H4,37,38,42)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]N2CCN([CH]CCCCCC[CH]N3CCN([CH]NCc4ccccc4)CC3)CC2

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 690.84 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.294; 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 · 2406