Molecule card · MolClass #20894

2447

2447: 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: 20894
InChIKey: QHYSKFYMFDJSJU-UHFFFAOYSA-N
Canonical SMILES: CCSCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H25N7O4S2/c1-2-36-14-24(11-19(31-35-24)15-6-5-7-16(10-15)21(25)26)22(32)30-23-28-12-17(13-29-23)18-8-3-4-9-20(18)37(27,33)34/h3-10,12-13H,2,11,14H2,1H3,(H3,25,26)(H2,27,33,34)(H,28,29,30,32)
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.

2560#20993
2565#20998
2630#21061
2632#21063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.723; 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 · 2447