Molecule card · MolClass #22527

4173

4173: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22527
InChIKey: MLJIIULVLQPHGH-YOCDBZGTSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CC(C)C)C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C29H47N5O8/c1-6-17(5)24(28(40)33-22(14-16(3)4)27(39)31-20(7-2)29(41)42)34-26(38)21(10-8-9-13-30)32-25(37)19-15-18(35)11-12-23(19)36/h11-12,15-17,20-22,24,35-36H,6-10,13-14,30H2,1-5H3,(H,31,39)(H,32,37)(H,33,40)(H,34,38)(H,41,42)/t17?,20?,21-,22-,24-/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.

View all molecules with this scaffold →

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: 22; 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: 1.201; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4173