Structure of molecule 21764

Molecule card · MolClass #21764

3359

3359: 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
21764
InChIKey
SOTJVWBKVRNJFE-IKGGRYGDSA-N
Canonical SMILES
CS(=O)(=O)N1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCc2ccccc2
Standard InChI
InChI=1S/C20H30ClN5O5S/c1-32(29,30)26-12-15(31-13-14-6-3-2-4-7-14)10-17(26)19(28)25-16(18(27)11-21)8-5-9-24-20(22)23/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,25,28)(H4,22,23,24)/t15-,16+,17+/m1/s1
Stored Murcko scaffold
O(Cc1ccccc1)C2CNCC2

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
165.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
488.003 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.286
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 · 3359