Molecule card · MolClass #20998

2565

2565: 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: 20998
InChIKey: LAUGVCLUYPMNEP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H23N7O6S/c1-36-20(32)11-24(10-18(31-37-24)14-5-4-6-15(9-14)21(25)26)22(33)30-23-28-12-16(13-29-23)17-7-2-3-8-19(17)38(27,34)35/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H2,27,34,35)(H,28,29,30,33)
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
2560#20993
2630#21061
2632#21063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 221.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.19; 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 · 2565