Molecule card · MolClass #20210

1736

1736: 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: 20210
InChIKey: NXJQSTSGZAVTTM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc4c(c2)OCC(=O)N4(Cc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C27H26N4O5/c1-35-27(34)21(13-17-5-3-2-4-6-17)26(33)30-20-11-12-22-23(14-20)36-16-24(32)31(22)15-18-7-9-19(10-8-18)25(28)29/h2-12,14,21H,13,15-16H2,1H3,(H3,28,29)(H,30,33)
Stored Murcko scaffold: O1c2cc(ccc2N([CH]C1)Cc3ccccc3)N[CH]CCc4ccccc4

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.

1737#20211
1747#20221
1749#20223
2062#20530
3561#21960
3925#22292

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.559; 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 · 1736