Molecule card · MolClass #22226

3854

3854: 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: 22226
InChIKey: OAHPPGDAFVCFGP-UHFFFAOYSA-N
Canonical SMILES: CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C23H22N6O4S/c1-23(12-18(29-33-23)14-5-4-6-15(11-14)21(24)25)22(30)28-20-10-9-16(13-27-20)17-7-2-3-8-19(17)34(26,31)32/h2-11,13H,12H2,1H3,(H3,24,25)(H2,26,31,32)(H,27,28,30)
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
2070#20538
2116#20583
2475#20917
2594#21026
4205#22558
4643#22978
4772#23100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.793; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3854