Molecule card · MolClass #22933

4593

4593: 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: 22933
InChIKey: OLOPACVMUDGOAP-SWNFZKLOSA-N
Canonical SMILES: CC(NC(=O)C(CO)NC(=O)c1ccccc1)C(=O)NC(Cc2ccc(cc2)NC(=N)N)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C34H37N6O7P/c1-23(37-33(44)29(22-41)39-32(43)25-11-5-2-6-12-25)31(42)40-30(21-24-17-19-26(20-18-24)38-34(35)36)48(45,46-27-13-7-3-8-14-27)47-28-15-9-4-10-16-28/h2-20,23,29-30,41H,21-22H2,1H3,(H,37,44)(H,39,43)(H,40,42)(H4,35,36,38)/t23-,29+,30?/m0/s1
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)C(N[CH]CN[CH]CN[CH]c3ccccc3)Cc4ccccc4

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.

3078#21496
3161#21579
4369#22718

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 214.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 672.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.944; 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 · 4593