Molecule card · MolClass #21515

3097

3097: 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: 21515
InChIKey: UERHFNVGKAURME-PKTZIBPZSA-N
Canonical SMILES: CCOC(=O)CNC(CCc1ccccn1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C26H34ClN5O4/c1-2-36-24(33)17-30-22(11-10-21-6-3-4-12-29-21)26(35)32-13-5-7-23(32)25(34)31-16-19-14-20(27)9-8-18(19)15-28/h3-4,6,8-9,12,14,22-23,30H,2,5,7,10-11,13,15-17,28H2,1H3,(H,31,34)/t22-,23+/m1/s1
Stored Murcko scaffold: n1ccccc1CCC[CH]N2CCCC2[CH]NCc3ccccc3

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.

4361#22710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.033 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 3097