Molecule card · MolClass #18556

35

35: 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: 18556
InChIKey: PBVGHOGZTHOKGU-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)NCC1(CC(=NO1)c2ccc(c(N)c2)Cl)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C25H26ClN7O5S/c1-2-29-24(35)31-14-25(12-20(33-38-25)15-7-9-18(26)19(27)11-15)23(34)32-22-10-8-16(13-30-22)17-5-3-4-6-21(17)39(28,36)37/h3-11,13H,2,12,14,27H2,1H3,(H2,28,36,37)(H2,29,31,35)(H,30,32,34)
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
782#19291
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.038 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.128; 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 · 35