Molecule card · MolClass #22718

4369

4369: 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: 22718
InChIKey: RVUTWEFFIHQSMC-XPKRSZDKSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc2ccc(cc2)NC(=N)N)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C35H39N6O7P/c1-23-13-17-26(18-14-23)33(44)40-30(22-42)34(45)38-24(2)32(43)41-31(21-25-15-19-27(20-16-25)39-35(36)37)49(46,47-28-9-5-3-6-10-28)48-29-11-7-4-8-12-29/h3-20,24,30-31,42H,21-22H2,1-2H3,(H,38,45)(H,40,44)(H,41,43)(H4,36,37,39)/t24-,30+,31?/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
4593#22933

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: 686.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.381; 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 · 4369