Molecule card · MolClass #18551

19

19: 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: 18551
InChIKey: LCTMKAMVDAFBTQ-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(CNS(=O)(=O)c2cccnc2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C27H24ClN7O6S2/c28-21-9-7-17(12-22(21)29)23-13-27(41-35-23,16-33-43(39,40)19-4-3-11-31-15-19)26(36)34-25-10-8-18(14-32-25)20-5-1-2-6-24(20)42(30,37)38/h1-12,14-15,33H,13,16,29H2,(H2,30,37,38)(H,32,34,36)
Stored Murcko scaffold: n1cccc(SNCC2(ON=C(c3ccccc3)C2)[CH]Nc4ncc(cc4)-c5ccccc5)c1

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: 11; 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: 225.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 642.109 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.974; 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 · 19