Structure of molecule 20516

Molecule card · MolClass #20516

2046

2046: 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
20516
InChIKey
JVQAWDWMCIUAAP-PFBJBMPXSA-N
Canonical SMILES
CC(=O)NN(Cc1ccccc1)C(=O)C3CCCCC3(C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc2ccccc2)
Standard InChI
InChI=1S/C32H43N7O5/c1-22(40)38-39(21-24-13-6-3-7-14-24)31(44)26-16-9-8-15-25(26)29(42)37-27(17-10-19-36-32(33)34)28(41)30(43)35-20-18-23-11-4-2-5-12-23/h2-7,11-14,25-27H,8-10,15-21H2,1H3,(H,35,43)(H,37,42)(H,38,40)(H4,33,34,36)/t25-,26-,27+/m1/s1
Stored Murcko scaffold
[N]([CH]C1CCCCC1[CH]NC[CH][CH]NCCc2ccccc2)Cc3ccccc3

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
19
CDK 2.12 · 2026-08-19
Topological polar surface area
189.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
605.729 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.195
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 · 2046