Molecule card · MolClass #19101

591

591: 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: 19101
InChIKey: XRDBUUNOOLWBAO-NEWJYFPISA-N
Canonical SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC2CCCCC2)C(O)c3nccs3
Standard InChI: InChI=1S/C27H40N4O3S/c1-18(2)15-23(31-25(33)21(28)16-19-9-5-3-6-10-19)26(34)30-22(17-20-11-7-4-8-12-20)24(32)27-29-13-14-35-27/h3,5-6,9-10,13-14,18,20-24,32H,4,7-8,11-12,15-17,28H2,1-2H3,(H,30,34)(H,31,33)/t21-,22-,23-,24+/m0/s1
Stored Murcko scaffold: n1ccsc1CC(N[CH]CN[CH]CCc2ccccc2)CC3CCCCC3

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.

2373#20821
4309#22660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.281; 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 · 591