Molecule card · MolClass #22636

4284

4284: 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: 22636
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CCC(NC(=O)OCc2ccccc2)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C30H30N3O5P/c31-29(32)25-19-16-23(17-20-25)18-21-28(33-30(34)36-22-24-10-4-1-5-11-24)39(35,37-26-12-6-2-7-13-26)38-27-14-8-3-9-15-27/h1-17,19-20,28H,18,21-22H2,(H3,31,32)(H,33,34)
Stored Murcko scaffold: O([CH]NC(P(Oc1ccccc1)Oc2ccccc2)CCc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.451; 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 · 4284