Molecule card · MolClass #20583

2116

2116: 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: 20583
InChIKey: ZNHFKOSTJKZJPL-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=2CC(CNS(=O)(=O)CC(F)(F)F)(ON=2)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H22ClF3N6O6S2/c25-17-7-5-14(9-18(17)29)19-10-23(40-34-19,12-32-41(36,37)13-24(26,27)28)22(35)33-21-8-6-15(11-31-21)16-3-1-2-4-20(16)42(30,38)39/h1-9,11,32H,10,12-13,29H2,(H2,30,38,39)(H,31,33,35)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)CC1c4ccccc4

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.

10#18553
34#18554
26#18555
35#18556
782#19291
2051#20519
2057#20525
2070#20538
2475#20917
2594#21026
3854#22226
4205#22558
4643#22978
4772#23100

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.049 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.133; 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 · 2116