Molecule card · MolClass #20360

1887

1887: 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: 20360
InChIKey: WLLZIGJHUQLYKB-NDEPHWFRSA-N
Canonical SMILES: NCCCCC(NC(=O)OCc1ccccc1)C(=O)c5noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4(C3))n5
Standard InChI: InChI=1S/C33H35N5O5/c34-17-7-6-12-28(36-33(41)42-21-23-8-2-1-3-9-23)30(39)31-37-29(43-38-31)18-22-13-15-24(16-14-22)32(40)35-27-19-25-10-4-5-11-26(25)20-27/h1-5,8-11,13-16,27-28H,6-7,12,17-21,34H2,(H,35,40)(H,36,41)/t28-/m0/s1
Stored Murcko scaffold: n1oc(nc1[CH]CN[CH]OCc2ccccc2)Cc3ccc(cc3)[CH]NC4Cc5ccccc5C4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.463; 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 · 1887