Molecule card · MolClass #23062

4731

4731: 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: 23062
InChIKey: WEKJJVKHRKQPFJ-HHHXNRCGSA-N
Canonical SMILES: COc1ccc(cc1)n7nc(Cn2ccnn2)c6CCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)C4))C(=O)c67
Standard InChI: InChI=1S/C33H33N7O3/c1-43-28-12-10-26(11-13-28)40-32-30(31(35-40)22-38-19-16-34-36-38)15-18-39(33(32)42)25-8-6-23(7-9-25)29-5-3-2-4-24(29)20-37-17-14-27(41)21-37/h2-13,16,19,27,41H,14-15,17-18,20-22H2,1H3/t27-/m1/s1
Stored Murcko scaffold: n1nn(cc1)Cc2nn(-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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.737; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4731