Molecule card · MolClass #20096

1622

1622: 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: 20096
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Canonical SMILES: NC4=NCCCN4(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)
Standard InChI: InChI=1S/C24H22Cl2N6O2/c25-17-6-8-20(19(12-17)23(34)31-21-9-7-18(26)13-29-21)30-22(33)16-4-2-15(3-5-16)14-32-11-1-10-28-24(32)27/h2-9,12-13H,1,10-11,14H2,(H2,27,28)(H,30,33)(H,29,31,34)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4C=NCCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.251; 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 · 1622