Molecule card · MolClass #20858

2410

2410: 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: 20858
InChIKey: BKUDGMPUAUOPSY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2)n3cnc(c3Cl)Cl)c4ccccc4
Standard InChI: InChI=1S/C24H19Cl2N5O2/c25-21-22(26)31(14-29-21)18-11-9-17(10-12-18)30-24(32)20(15-5-2-1-3-6-15)33-19-8-4-7-16(13-19)23(27)28/h1-14,20H,(H3,27,28)(H,30,32)
Stored Murcko scaffold: n1ccn(c1)-c2ccc(cc2)N[CH]C(Oc3ccccc3)c4ccccc4

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: 5; 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: 106.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.248; 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 · 2410