Molecule card · MolClass #21613

3196

3196: 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: 21613
InChIKey: NMYKDGQBXWEPIN-QWJLZYOJSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(C)C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H41N5O8/c1-5-14(3)21(25(37)28-15(4)22(34)29-18(6-2)26(38)39)31-24(36)19(9-7-8-12-27)30-23(35)17-13-16(32)10-11-20(17)33/h10-11,13-15,18-19,21,32-33H,5-9,12,27H2,1-4H3,(H,28,37)(H,29,34)(H,30,35)(H,31,36)(H,38,39)/t14?,15-,18?,19+,21+/m1/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.234; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3196