Molecule card · MolClass #18626

39

39: 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: 18626
InChIKey: FXOKEZWUVDSUCM-UXMRNZNESA-N
Canonical SMILES: CCCCN(C)C(=O)C(Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C25H33N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23-24,28-29H,3-4,15-16,26-27H2,1-2H3/t23-,24?/m0/s1
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccc3ccccc3c2

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.

1509#19996
1553#20032
4090#22449
4884#23208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.134; 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 · 39