Structure of molecule 20038

Molecule card · MolClass #20038

1562

1562: 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
20038
InChIKey
CLIFCEMSJRWXNM-PBJPIWIJSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC(C(=O)N3CCCC3(C(=O)NCC1CCc2nc(N)ncc2(C1)))C(c4ccccc4)c5ccccc5
Standard InChI
InChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)39-29(28(23-11-6-4-7-12-23)24-13-8-5-9-14-24)31(42)40-18-10-15-27(40)30(41)36-20-22-16-17-26-25(19-22)21-37-32(35)38-26/h4-9,11-14,21-22,27-29H,10,15-20H2,1-3H3,(H,36,41)(H,39,43)(H2,35,37,38)/t22?,27-,29+/m0/s1
Stored Murcko scaffold
n1cnc2c(c1)CC(CN[CH]C3N([CH]CC(c4ccccc4)c5ccccc5)CCC3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
139.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
598.736 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.748
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 · 1562