Molecule card · MolClass #21803

3401

3401: 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: 21803
InChIKey: VZOGQJOJGLRGLO-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nnnc5(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)
Standard InChI: InChI=1S/C21H16N8O4S/c22-19-16-11-14(9-10-17(16)33-26-19)29-20(25-27-28-29)21(30)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)34(23,31)32/h1-11H,(H2,22,26)(H,24,30)(H2,23,31,32)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)-c3ccccc3)n(n1)-c4ccc5oncc5c4

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.

2673#21103
3420#21821

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.745; 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 · 3401