Molecule card · MolClass #20519

2051

2051: 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: 20519
InChIKey: MCOXHAPTJCGWEO-UHFFFAOYSA-N
Canonical SMILES: NC(=O)NCC1(CC(=NO1)c2ccc(c(N)c2)Cl)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C23H22ClN7O5S/c24-16-7-5-13(9-17(16)25)18-10-23(36-31-18,12-29-22(26)33)21(32)30-20-8-6-14(11-28-20)15-3-1-2-4-19(15)37(27,34)35/h1-9,11H,10,12,25H2,(H3,26,29,33)(H2,27,34,35)(H,28,30,32)
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
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: 10; 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: 213.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.187; 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 · 2051