Molecule card · MolClass #21531

3113

3113: 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: 21531
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)NC(Cc1ccc(cc1)NC(=N)N)P(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C23H25N4O5P/c1-30-23(28)27-21(16-17-12-14-18(15-13-17)26-22(24)25)33(29,31-19-8-4-2-5-9-19)32-20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,27,28)(H4,24,25,26)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)CCc3ccccc3

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.

1949#20420
1953#20424
1959#20430
3102#21520
4583#22923

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.134; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3113