Molecule card · MolClass #22005

3612

3612: 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: 22005
InChIKey: LQKQJTMXSAOYCJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCc1cnccc1N2CCC(CC2)COc3ccc4CCN(Cc4(c3))C(=N)N
Standard InChI: InChI=1S/C26H35N5O3/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28)
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
3617#22010
4113#22472

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.938; 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 · 3612