Molecule card · MolClass #23234

4912

4912: 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: 23234
InChIKey: ANKIJLVYTUKGJM-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN6CCCCC6(CCNc4nccc5oc(Cc2cc(ccc2n3cncn3)Cl)nc45)
Standard InChI: InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5N(Cc6ccccc6)CCCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.049 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.822; 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 · 4912