Molecule card · MolClass #21519

3101

3101: 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: 21519
InChIKey: YPEJQZNLCKSDCY-ZWKOTPCHSA-N
Canonical SMILES: CCS(=O)(=O)N3CC(NC(=O)c1ccc(cc1)N2C=CC=CC2(=O))C(C3)NC(=O)c4ccc(Cl)s4
Standard InChI: InChI=1S/C23H23ClN4O5S2/c1-2-35(32,33)27-13-17(18(14-27)26-23(31)19-10-11-20(24)34-19)25-22(30)15-6-8-16(9-7-15)28-12-4-3-5-21(28)29/h3-12,17-18H,2,13-14H2,1H3,(H,25,30)(H,26,31)/t17-,18+/m0/s1
Stored Murcko scaffold: s1cccc1[CH]NC2CNCC2N[CH]c3ccc(cc3)N4C=CC=C[CH]4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.039 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.195; 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 · 3101