Molecule card · MolClass #23347

5030

5030: 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: 23347
InChIKey: YCMDRFHFKJJFQF-BHYGNILZSA-N
Canonical SMILES: OC(=O)C3CC(NC(=O)c1ccc(cc1)N2C=CC=CC2(=O))C(C3)NC(=O)c4ccc(Cl)s4
Standard InChI: InChI=1S/C23H20ClN3O5S/c24-19-9-8-18(33-19)22(30)26-17-12-14(23(31)32)11-16(17)25-21(29)13-4-6-15(7-5-13)27-10-2-1-3-20(27)28/h1-10,14,16-17H,11-12H2,(H,25,29)(H,26,30)(H,31,32)/t14-,16-,17+/m0/s1
Stored Murcko scaffold: s1cccc1[CH]NC2CCCC2N[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.

1937#20408

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.942 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.516; 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 · 5030