Molecule card · MolClass #20756

2306

2306: 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: 20756
InChIKey: ZHZVICQQQSKWAC-WBEBZIJESA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)CCCCCNC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H42N4O8/c1-4-17(3)24(27(38)30-20(5-2)28(39)40)31-26(37)21-10-9-15-32(21)23(35)11-7-6-8-14-29-25(36)19-16-18(33)12-13-22(19)34/h12-13,16-17,20-21,24,33-34H,4-11,14-15H2,1-3H3,(H,29,36)(H,30,38)(H,31,37)(H,39,40)/t17?,20?,21-,24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NCCCCC[CH]N2CCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.822; 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 · 2306