Molecule card · MolClass #22382

4021

4021: 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: 22382
InChIKey: AWZZHDCUABMZQK-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5ncnc(N)c5(c4)
Standard InChI: InChI=1S/C25H21N7O3S/c1-15-12-22(32(31-15)18-10-11-21-20(13-18)24(26)29-14-28-21)25(33)30-17-8-6-16(7-9-17)19-4-2-3-5-23(19)36(27,34)35/h2-14H,1H3,(H,30,33)(H2,26,28,29)(H2,27,34,35)
Stored Murcko scaffold: n1cnc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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.

4529#22871

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: 167.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.7; 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 · 4021