Molecule card · MolClass #23220

4897

4897: 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: 23220
InChIKey: IEMHVSUULYOXPT-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)N(CCCC(=O)O)c2ccc5c(c2)nc(C)n5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C31H37N7O2/c1-20(32)36-14-11-26(12-15-36)37(13-3-4-30(39)40)27-9-10-29-28(18-27)35-21(2)38(29)19-22-5-6-23-7-8-24(31(33)34)17-25(23)16-22/h5-10,16-18,26,32H,3-4,11-15,19H2,1-2H3,(H3,33,34)(H,39,40)
Stored Murcko scaffold: n1cn(c2ccc(cc12)NC3CCNCC3)Cc4ccc5ccccc5c4

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.

1679#20153
2892#21312
2948#21367
2968#21387

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.944; 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 · 4897