Molecule card · MolClass #21965

3566

3566: 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: 21965
InChIKey: MIQTZYRBLMTXHZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)c2ccc(cc2)C(=N)N)COc3ccc4CCN(Cc4(c3))C(=N)N
Standard InChI: InChI=1S/C26H34N6O3/c1-2-34-24(33)26(10-13-31(14-11-26)21-6-3-19(4-7-21)23(27)28)17-35-22-8-5-18-9-12-32(25(29)30)16-20(18)15-22/h3-8,15H,2,9-14,16-17H2,1H3,(H3,27,28)(H3,29,30)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)CC3CCN(c4ccccc4)CC3

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.

3583#21977
5063#23379

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.16; 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 · 3566