Molecule card · MolClass #21543

3125

3125: 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: 21543
InChIKey: HDWBKYNEUKAHLE-RUZDIDTESA-N
Canonical SMILES: COc1ccc(cc1)n6nc(c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56)n7cnnn7
Standard InChI: InChI=1S/C31H30N8O3/c1-42-26-12-10-24(11-13-26)39-29-28(30(33-39)38-20-32-34-35-38)15-17-37(31(29)41)23-8-6-21(7-9-23)27-5-3-2-4-22(27)18-36-16-14-25(40)19-36/h2-13,20,25,40H,14-19H2,1H3/t25-/m1/s1
Stored Murcko scaffold: n1ncn(n1)-c2nn(-c3ccccc3)c4[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CCc24

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.524; 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 · 3125