Molecule card · MolClass #23366

5050

5050: 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: 23366
InChIKey: VCOPBIUVMSEQNG-ZWKOTPCHSA-N
Canonical SMILES: CCOC(=O)N3CC(NC(=O)c1ccc(cc1)N2C=CC=CC2(=O))C(C3)NC(=O)c4ccc(Cl)s4
Standard InChI: InChI=1S/C24H23ClN4O5S/c1-2-34-24(33)28-13-17(18(14-28)27-23(32)19-10-11-20(25)35-19)26-22(31)15-6-8-16(9-7-15)29-12-4-3-5-21(29)30/h3-12,17-18H,2,13-14H2,1H3,(H,26,31)(H,27,32)/t17-,18+/m0/s1
Stored Murcko scaffold: [N]1CC(N[CH]c2sccc2)C(N[CH]c3ccc(cc3)N4C=CC=C[CH]4)C1

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.

3114#21532

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.626; 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 · 5050