Molecule card · MolClass #21263

2837

2837: 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: 21263
InChIKey: AJBJMUBGBAOKFY-IFMALSPDSA-N
Canonical SMILES: COCC4ON=C(c1cccc(c1)C(=N)N)C4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
Stored Murcko scaffold: N=1OCC([CH]Nc2ccc(cc2)-c3ccccc3)C1c4ccccc4

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.

3394#21796

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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 · 2837