Molecule card · MolClass #22170

3797

3797: 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: 22170
InChIKey: SABPCXYFMZXKMY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)Cc3ccncc3)C4(=O)
Standard InChI: InChI=1S/C23H30N6O/c24-22(25)19-4-3-5-21(16-19)29-13-2-1-12-28(23(29)30)20-8-14-27(15-9-20)17-18-6-10-26-11-7-18/h3-7,10-11,16,20H,1-2,8-9,12-15,17H2,(H3,24,25)
Stored Murcko scaffold: n1ccc(cc1)CN2CCC(N3[CH]N(c4ccccc4)CCCC3)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.

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.17; 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 · 3797