Molecule card · MolClass #20948

2507

2507: 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: 20948
InChIKey: CPMPNWOJBUGGMU-UHFFFAOYSA-N
Canonical SMILES: CNS(=O)(=O)c5ccccc5(c1ccc(cc1)NC(=O)C2(CC(=NO2)c3cccc(c3)C(=N)N)(Cn4cnnn4))
Standard InChI: InChI=1S/C26H25N9O4S/c1-29-40(37,38)23-8-3-2-7-21(23)17-9-11-20(12-10-17)31-25(36)26(15-35-16-30-33-34-35)14-22(32-39-26)18-5-4-6-19(13-18)24(27)28/h2-13,16,29H,14-15H2,1H3,(H3,27,28)(H,31,36)
Stored Murcko scaffold: n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ccc(cc4)-c5ccccc5

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.

2496#20937
2596#21028
3989#22354
4987#23306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 198.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.284; 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 · 2507