Molecule card · MolClass #22617

4265

4265: 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: 22617
InChIKey: HDQCEIKJAMGNIG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc3c(ccn3(CC(=O)N1CCC(CC1)C(O)c2ccccc2))c4
Standard InChI: InChI=1S/C23H26N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17,22,29H,8-9,11-12,15H2,(H3,24,25)
Stored Murcko scaffold: c1ccc(cc1)CC2CCN([CH]Cn3ccc4ccccc43)CC2

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.

1590#20064
1607#20081
1628#20102
1670#20144
2946#21365
2969#21388
3275#21688

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.245; 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 · 4265