Molecule card · MolClass #22469

4110

4110: 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: 22469
InChIKey: OCZVFIOUSILBIJ-RBQQCVMASA-N
Canonical SMILES: CCOC(=O)CC(NC(=O)c1ccc3c(c1)OC(OCc2ccc(cc2)C(=N)N)C(=O)N3(C))c4ccccc4
Standard InChI: InChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)[CH]NCc3ccccc3)OCc4ccccc4

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.

3422#21823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.667; 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 · 4110