Molecule card · MolClass #21929

3530

3530: 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: 21929
InChIKey: CLBIPVQEMSMMJN-UHFFFAOYSA-N
Canonical SMILES: CN3CC(C)(COc1ccc(cc1)C(=N)N)Oc2cc(ccc23)NC(=O)C(Cc4ccccc4)C(=O)O
Standard InChI: InChI=1S/C28H30N4O5/c1-28(17-36-21-11-8-19(9-12-21)25(29)30)16-32(2)23-13-10-20(15-24(23)37-28)31-26(33)22(27(34)35)14-18-6-4-3-5-7-18/h3-13,15,22H,14,16-17H2,1-2H3,(H3,29,30)(H,31,33)(H,34,35)
Stored Murcko scaffold: O(c1ccccc1)CC2Oc3cc(ccc3NC2)N[CH]CCc4ccccc4

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.

4402#22750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 137.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.97; 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 · 3530