Molecule card · MolClass #23100

4772

4772: 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: 23100
InChIKey: OZYBACPIVBLIER-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=2CC(CNC=O)(ON=2)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C23H21ClN6O5S/c24-17-7-5-14(9-18(17)25)19-10-23(35-30-19,12-27-13-31)22(32)29-21-8-6-15(11-28-21)16-3-1-2-4-20(16)36(26,33)34/h1-9,11,13H,10,12,25H2,(H,27,31)(H2,26,33,34)(H,28,29,32)
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
4643#22978

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: 187.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.97 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.829; 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 · 4772