Molecule card · MolClass #20645

2183

2183: 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: 20645
InChIKey: LNEWWTVZMKUCQV-UHFFFAOYSA-N
Canonical SMILES: Cc4nc(N)ccc4(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccccc3)C(=O)O)
Standard InChI: InChI=1S/C23H24N6O5S/c1-14-15(9-10-19(24)26-14)12-25-20(30)17-8-5-11-27-22(33)28(23(34)29(17)27)18(21(31)32)13-35-16-6-3-2-4-7-16/h2-10,17-18H,11-13H2,1H3,(H2,24,26)(H,25,30)(H,31,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)CCSc4ccccc4

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.

213#18729
223#18739
226#18746
238#18754
228#18834
222#18902
2239#20692
2199#21576
3813#22186
207#22745
4944#23265
2226#23411
217#23420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.043; 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 · 2183