Molecule card · MolClass #21840

3440

3440: 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: 21840
InChIKey: QBIQHSJYZKKJPJ-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4
Standard InChI: InChI=1S/C31H39N5O3S/c1-2-22-9-11-25(12-10-22)26-6-4-8-28(21-26)40(38,39)35-29(20-24-5-3-7-27(19-24)30(33)34)31(37)36-17-14-23(13-16-32)15-18-36/h3-12,19,21,23,29,35H,2,13-18,20,32H2,1H3,(H3,33,34)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)-c4ccccc4

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.

3435#21836
3441#21841
3454#21854
3457#21856
3532#21931
3533#21932
4403#22751
4744#23075
5060#23376

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: 150.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.927; 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 · 3440