Molecule card · MolClass #22895

4555

4555: 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: 22895
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Canonical SMILES: NC4=NCCCCN4(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)
Standard InChI: InChI=1S/C25H24Cl2N6O2/c26-18-7-9-21(20(13-18)24(35)32-22-10-8-19(27)14-30-22)31-23(34)17-5-3-16(4-6-17)15-33-12-2-1-11-29-25(33)28/h3-10,13-14H,1-2,11-12,15H2,(H2,28,29)(H,31,34)(H,30,32,35)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4C=NCCCC4

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: 511.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.609; 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 · 4555