Molecule card · MolClass #22540

4186

4186: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22540
InChIKey: OFHIODUZWKEJMN-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c5cccc4cnccc45
Standard InChI: InChI=1S/C25H22N6O2S/c1-31-22-10-9-19(30-34(32,33)23-4-2-3-18-15-28-12-11-20(18)23)14-21(22)29-24(31)13-16-5-7-17(8-6-16)25(26)27/h2-12,14-15,30H,13H2,1H3,(H3,26,27)
Stored Murcko scaffold: n1ccc2c(SNc3ccc4[nH]c(nc4c3)Cc5ccccc5)cccc2c1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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 · 4186