Molecule card · MolClass #20993

2560

2560: 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: 20993
InChIKey: JQGBWYNJNSRMPN-UHFFFAOYSA-N
Canonical SMILES: COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C23H23N7O5S/c1-34-13-23(10-18(30-35-23)14-5-4-6-15(9-14)20(24)25)21(31)29-22-27-11-16(12-28-22)17-7-2-3-8-19(17)36(26,32)33/h2-9,11-12H,10,13H2,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,29,31)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cn2)-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.

2447#20894
2565#20998
2630#21061
2632#21063

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.139; 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 · 2560