Molecule card · MolClass #18729

213

213: 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: 18729
InChIKey: CQOZQGWBNYLNHN-UHFFFAOYSA-N
Canonical SMILES: Cc4nc(N)ccc4(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(c(c3)Cl)Cl)C(=O)O)
Standard InChI: InChI=1S/C23H22Cl2N6O5S/c1-12-13(4-7-19(26)28-12)10-27-20(32)17-3-2-8-29-22(35)30(23(36)31(17)29)18(21(33)34)11-37-14-5-6-15(24)16(25)9-14/h2-7,9,17-18H,8,10-11H2,1H3,(H2,26,28)(H,27,32)(H,33,34)
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.

223#18739
226#18746
238#18754
228#18834
222#18902
2183#20645
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: 565.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.287; 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 · 213