Molecule card · MolClass #21429

3010

3010: 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: 21429
InChIKey: UNIOGIZCWAGOKV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN5CCCCC5(CCNc3nccc4oc(Cc1cc(ccc1n2cncn2)Cl)nc34)
Standard InChI: InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1752#20226
1789#20263
1791#20265
1795#20269
2995#21414
3338#21744
4911#23233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.238; 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 · 3010