Molecule card · MolClass #19291

782

782: 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: 19291
InChIKey: DEKNGEPVVQKQJB-UHFFFAOYSA-N
Canonical SMILES: COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H24N6O5S/c1-34-14-24(12-19(30-35-24)15-5-4-6-16(11-15)22(25)26)23(31)29-21-10-9-17(13-28-21)18-7-2-3-8-20(18)36(27,32)33/h2-11,13H,12,14H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
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
2051#20519
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: 9; 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: 191.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.18; 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 · 782