Molecule card · MolClass #22472

4113

4113: 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: 22472
InChIKey: GCIUXKVYTBFLAH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cnccc1N2CCC(CC2)COc3ccc4CCN(Cc4(c3))C(=N)N
Standard InChI: InChI=1S/C23H29N5O3/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(COc3ccc4c(c3)CNCC4)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.

1898#20369
3556#21955
3564#21963
3594#21988
3611#22004
3612#22005
3617#22010

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.534; 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 · 4113