Molecule card · MolClass #18864

351

351: 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: 18864
InChIKey: KIIDOUHWVRZYSD-OJDUGZSWSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NCCCCCC(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C29H47N5O8/c1-4-18(3)25(28(40)31-16-10-6-7-12-24(37)32-21(5-2)29(41)42)34-27(39)22(11-8-9-15-30)33-26(38)20-17-19(35)13-14-23(20)36/h13-14,17-18,21-22,25,35-36H,4-12,15-16,30H2,1-3H3,(H,31,40)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t18?,21?,22-,25-/m0/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: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.472; 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 · 351