Molecule card · MolClass #23221

4898

4898: 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: 23221
InChIKey: AWEIIFPVOMBPBD-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)ncn5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C26H28N6O/c1-17(27)31-10-8-22(9-11-31)33-23-6-7-25-24(14-23)30-16-32(25)15-18-2-3-19-4-5-20(26(28)29)13-21(19)12-18/h2-7,12-14,16,22,27H,8-11,15H2,1H3,(H3,28,29)
Stored Murcko scaffold: n1cn(c2ccc(OC3CCNCC3)cc12)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.

134#18650
138#18654
159#18675
1605#20079
1631#20105
1648#20122
1653#20127
2131#20598
2165#20629
2166#20630
2171#20634
2966#21385
2998#21417
3396#21798
4047#22407
4779#23107

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: 104.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.516; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4898