Molecule card · MolClass #18553

10

10: 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: 18553
InChIKey: YMTNMZSZMOSVNU-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=2CC(CNS(N)(=O)=O)(ON=2)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C22H22ClN7O6S2/c23-16-7-5-13(9-17(16)24)18-10-22(36-30-18,12-28-38(26,34)35)21(31)29-20-8-6-14(11-27-20)15-3-1-2-4-19(15)37(25,32)33/h1-9,11,28H,10,12,24H2,(H2,25,32,33)(H2,26,34,35)(H,27,29,31)
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.

34#18554
26#18555
35#18556
782#19291
2051#20519
2057#20525
2070#20538
2116#20583
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.039 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.711; 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 · 10