Molecule card · MolClass #19150

640

640: 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: 19150
InChIKey: LRXQXKLOGRGIPF-WDYNHAJCSA-N
Canonical SMILES: CN(CC(=O)NC(CC1CCCCC1)C(=O)C(=O)NCCc2ccccc2)C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C34H49N7O6S/c1-41(33(45)28(18-11-20-38-34(35)36)40-48(46,47)24-27-16-9-4-10-17-27)23-30(42)39-29(22-26-14-7-3-8-15-26)31(43)32(44)37-21-19-25-12-5-2-6-13-25/h2,4-6,9-10,12-13,16-17,26,28-29,40H,3,7-8,11,14-15,18-24H2,1H3,(H,37,44)(H,39,42)(H4,35,36,38)/t28-,29+/m1/s1
Stored Murcko scaffold: [N]([CH]CNSCc1ccccc1)C[CH]NC([CH][CH]NCCc2ccccc2)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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 214.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 683.864 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.136; 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 · 640