Molecule card · MolClass #23124

4796

4796: 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: 23124
InChIKey: YKKQKXOFTRUMHD-LDJGGQOZSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CCSC)C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H45N5O8S/c1-5-16(3)23(27(39)32-21(12-14-42-4)25(37)30-19(6-2)28(40)41)33-26(38)20(9-7-8-13-29)31-24(36)18-15-17(34)10-11-22(18)35/h10-11,15-16,19-21,23,34-35H,5-9,12-14,29H2,1-4H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,40,41)/t16?,19?,20-,21-,23-/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: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 611.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.737; 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 · 4796