Molecule card · MolClass #20538

2070

2070: 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: 20538
InChIKey: HUVITOZOLBEYGQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C=2CC(CNS(C)(=O)=O)(ON=2)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H25N5O7S2/c1-35-18-10-7-16(8-11-18)20-13-24(36-29-20,15-27-37(2,31)32)23(30)28-22-12-9-17(14-26-22)19-5-3-4-6-21(19)38(25,33)34/h3-12,14,27H,13,15H2,1-2H3,(H2,25,33,34)(H,26,28,30)
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
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.883; 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 · 2070