Structure of molecule 21314

Molecule card · MolClass #21314

2894

2894: 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
21314
InChIKey
YIBBIHFIGIUYMS-XLTVJXRZSA-N
Canonical SMILES
CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(C4)C5=CC(=O)CC(C)(C)C5
Standard InChI
InChI=1S/C32H40N4O5/c1-4-39-30(38)29(41-27-10-5-21-11-13-36(31(33)34)19-23(21)15-27)22-6-8-26(9-7-22)40-28-12-14-35(20-28)24-16-25(37)18-32(2,3)17-24/h5-10,15-16,28-29H,4,11-14,17-20H2,1-3H3,(H3,33,34)/t28-,29?/m0/s1
Stored Murcko scaffold
O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CN(C5=C[CH]CCC5)CC4)cc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
118.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
560.685 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.592
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 · 2894