Molecule card · MolClass #22770

4423

4423: 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: 22770
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Canonical SMILES: Cc1cc2cc(ccc2(o1))NC(=NC(=O)c3ccc(nc3)C(=O)N(C)C)NC5CCCCN(CC(=O)N4CCCC4)C5(=O)
Standard InChI: InChI=1S/C31H37N7O5/c1-20-16-22-17-23(10-12-26(22)43-20)33-31(35-28(40)21-9-11-24(32-18-21)29(41)36(2)3)34-25-8-4-5-15-38(30(25)42)19-27(39)37-13-6-7-14-37/h9-12,16-18,25H,4-8,13-15,19H2,1-3H3,(H2,33,34,35,40)/t25-/m0/s1
Stored Murcko scaffold: n1cccc(c1)[CH]N=C(Nc2ccc3occc3c2)NC4[CH]N(C[CH]N5CCCC5)CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.523; 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 · 4423