Molecule card · MolClass #23083

4753

4753: 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: 23083
InChIKey: XEVSMCNWVBUPJQ-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(CSc2ccc(N)cc23)NS(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C26H28N6O4S2/c27-20-10-11-23-22(12-20)32(14-24(33)30-13-17-6-8-19(9-7-17)25(28)29)26(34)21(15-37-23)31-38(35,36)16-18-4-2-1-3-5-18/h1-12,21,31H,13-16,27H2,(H3,28,29)(H,30,33)/t21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2SC1)C[CH]NCc3ccccc3)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.

3578#21973
3640#22032
3641#22033
4115#22474
4116#22475
4736#23067

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.417; 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 · 4753