Molecule card · MolClass #22978

4643

4643: 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: 22978
InChIKey: ZBAFGDZBJMAQPN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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
3854#22226
4205#22558
4772#23100

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.231; 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 · 4643