Structure of molecule 21793

Molecule card · MolClass #21793

3390

3390: 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
21793
InChIKey
DFCBXFCJCVWVFX-WNMGUVTHSA-N
Canonical SMILES
NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)C=3C=CC4C(=O)c5ccccc5(C(=O)C4(C=3))
Standard InChI
InChI=1S/C32H36N8O6S/c33-30(34)20-5-3-4-19(16-20)17-26(31(44)40-14-12-39(13-15-40)27(41)10-11-37-32(35)36)38-47(45,46)21-8-9-24-25(18-21)29(43)23-7-2-1-6-22(23)28(24)42/h1-9,16,18,24-26,38H,10-15,17H2,(H3,33,34)(H4,35,36,37)/t24?,25?,26-/m0/s1
Stored Murcko scaffold
[N]1CCN([CH]C(NSC=2C=CC3[CH]c4ccccc4[CH]C3C2)Cc5ccccc5)CC1

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
241.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
660.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.016
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 · 3390