Molecule card · MolClass #22987

4652

4652: 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: 22987
InChIKey: XSRYOJBWHVAMEX-UHFFFAOYSA-N
Canonical SMILES: N=C(N)c1cccc(c1)N3CCCCN(C2CCN(CC2)C(N)=N)C3(=O)
Standard InChI: InChI=1S/C18H27N7O/c19-16(20)13-4-3-5-15(12-13)25-9-2-1-8-24(18(25)26)14-6-10-23(11-7-14)17(21)22/h3-5,12,14H,1-2,6-11H2,(H3,19,20)(H3,21,22)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CCCC2)C3CCNCC3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.149; 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 · 4652