Molecule card · MolClass #22004

3611

3611: 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: 22004
InChIKey: CQYCKOFDYSPBTK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)c2ccncc2)COc3ccc4CCN(Cc4(c3))C(=N)N
Standard InChI: InChI=1S/C24H31N5O3/c1-2-31-22(30)24(8-13-28(14-9-24)20-5-10-27-11-6-20)17-32-21-4-3-18-7-12-29(23(25)26)16-19(18)15-21/h3-6,10-11,15H,2,7-9,12-14,16-17H2,1H3,(H3,25,26)
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
3612#22005
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.298; 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 · 3611