Molecule card · MolClass #18739

223

223: 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: 18739
InChIKey: MXOTYVHJEKTERG-UHFFFAOYSA-N
Canonical SMILES: Cc4nc(N)ccc4(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(cc3)Cl)C(=O)O)
Standard InChI: InChI=1S/C23H23ClN6O5S/c1-13-14(4-9-19(25)27-13)11-26-20(31)17-3-2-10-28-22(34)29(23(35)30(17)28)18(21(32)33)12-36-16-7-5-15(24)6-8-16/h2-9,17-18H,10-12H2,1H3,(H2,25,27)(H,26,31)(H,32,33)
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
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: 530.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 223