Molecule card · MolClass #19169

659

659: 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: 19169
InChIKey: LNXQHZQZWQGPFV-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(CN)cc1)C(=O)CCC(=O)NCc2ccc(cc2)CNC(=O)CCC(=O)N(C)Cc3ccc(CN)cc3
Standard InChI: InChI=1S/C34H44N6O4/c1-39(23-29-11-3-25(19-35)4-12-29)33(43)17-15-31(41)37-21-27-7-9-28(10-8-27)22-38-32(42)16-18-34(44)40(2)24-30-13-5-26(20-36)6-14-30/h3-14H,15-24,35-36H2,1-2H3,(H,37,41)(H,38,42)
Stored Murcko scaffold: [N]([CH]CC[CH]NCc1ccc(cc1)CN[CH]CC[CH][N]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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.086; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 659