Molecule card · MolClass #21507

3089

3089: 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: 21507
InChIKey: GCGJCPGMBVJZFF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CC(NS(=O)(=O)c3cccc2ccccc23)P(=O)(Oc4ccccc4)Oc5ccccc5
Standard InChI: InChI=1S/C31H29N4O5PS/c32-31(33)34-25-20-18-23(19-21-25)22-30(35-42(37,38)29-17-9-11-24-10-7-8-16-28(24)29)41(36,39-26-12-3-1-4-13-26)40-27-14-5-2-6-15-27/h1-21,30,35H,22H2,(H4,32,33,34)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)C(NSc3cccc4ccccc34)Cc5ccccc5

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: 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: 161.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.39; 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 · 3089