Molecule card · MolClass #22837

4495

4495: 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: 22837
InChIKey: GTJWRWANTXNWBO-QNGOZBTKSA-N
Canonical SMILES: CC(c1cccc(c1)C(=N)N)=C4CC(=O)N(c2ccc(cc2)c3ccccc3S(N)(=O)=O)C4(=O)
Standard InChI: InChI=1S/C25H22N4O4S/c1-15(17-5-4-6-18(13-17)24(26)27)21-14-23(30)29(25(21)31)19-11-9-16(10-12-19)20-7-2-3-8-22(20)34(28,32)33/h2-13H,14H2,1H3,(H3,26,27)(H2,28,32,33)/b21-15-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]N([CH]C2)c3ccc(cc3)-c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.14; 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 · 4495