Molecule card · MolClass #18558

11

11: 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: 18558
InChIKey: XFEYXCNBFQHPPE-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(Cn2cncn2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C24H21ClN8O4S/c25-18-7-5-15(9-19(18)26)20-10-24(37-32-20,12-33-14-28-13-30-33)23(34)31-22-8-6-16(11-29-22)17-3-1-2-4-21(17)38(27,35)36/h1-9,11,13-14H,10,12,26H2,(H2,27,35,36)(H,29,31,34)
Stored Murcko scaffold: n1cnn(c1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ncc(cc4)-c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.995 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.095; 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 · 11