Molecule card · MolClass #20077

1603

1603: 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: 20077
InChIKey: XYIGOFSKMMTCTC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)n3ccc2ccc(cc23)NCc4ccc5ccc(cc5(c4))C(=N)N
Standard InChI: InChI=1S/C27H24N6/c28-26(29)20-6-9-24(10-7-20)33-12-11-19-5-8-23(15-25(19)33)32-16-17-1-2-18-3-4-21(27(30)31)14-22(18)13-17/h1-15,32H,16H2,(H3,28,29)(H3,30,31)
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccc(cc32)NCc4ccc5ccccc5c4

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.887; 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 · 1603