Molecule card · MolClass #21858

3459

3459: 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: 21858
InChIKey: SPHKWDWCPZGHQQ-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)Oc2cc(ccc23)N(Cc4ccccc4)C(=O)CC(=O)O
Standard InChI: InChI=1S/C27H26N4O5/c1-30-21-12-11-20(31(24(32)15-25(33)34)16-18-5-3-2-4-6-18)14-22(21)36-23(27(30)35)13-17-7-9-19(10-8-17)26(28)29/h2-12,14,23H,13,15-16H2,1H3,(H3,28,29)(H,33,34)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc([N]Cc3ccccc3)ccc12)Cc4ccccc4

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.

3458#21857
3462#21861
3523#21922
4101#22460
5061#23377

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.263; 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 · 3459