Molecule card · MolClass #19441

952

952: 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: 19441
InChIKey: LRQOXQUTBAXVSM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(CCCOc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H28N4O5S/c1-33-24(30)17-29(20-7-4-6-19(16-20)25(26)27)14-5-15-34-21-12-10-18(11-13-21)22-8-2-3-9-23(22)35(28,31)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,26,27)(H2,28,31,32)
Stored Murcko scaffold: O(c1ccc(cc1)-c2ccccc2)CCCNc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.028; 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 · 952