Molecule card · MolClass #19177

667

667: 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: 19177
InChIKey: JLFJBLLDESQVDQ-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(cc1)CN(C)C(=O)CCC(=O)NCc2ccc(CN)cc2)C(=O)CCC(=O)NCc3ccc(CN)cc3
Standard InChI: InChI=1S/C34H44N6O4/c1-39(33(43)17-15-31(41)37-21-27-7-3-25(19-35)4-8-27)23-29-11-13-30(14-12-29)24-40(2)34(44)18-16-32(42)38-22-28-9-5-26(20-36)6-10-28/h3-14H,15-24,35-36H2,1-2H3,(H,37,41)(H,38,42)
Stored Murcko scaffold: [N]([CH]CC[CH]NCc1ccccc1)Cc2ccc(cc2)C[N][CH]CC[CH]NCc3ccccc3

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 · 667