Structure of molecule 21478

Molecule card · MolClass #21478

3059

3059: 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
21478
InChIKey
GPPGRYWMVDYMTH-NDEPHWFRSA-N
Canonical SMILES
N=C(N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCC(CC4)C5CCN(CC5)C(N)=N
Standard InChI
InChI=1S/C31H39N7O3S/c32-29(33)26-7-3-4-21(18-26)19-28(36-42(40,41)27-9-8-22-5-1-2-6-25(22)20-27)30(39)37-14-10-23(11-15-37)24-12-16-38(17-13-24)31(34)35/h1-9,18,20,23-24,28,36H,10-17,19H2,(H3,32,33)(H3,34,35)/t28-/m0/s1
Stored Murcko scaffold
S(NC([CH]N1CCC(CC1)C2CCNCC2)Cc3ccccc3)c4ccc5ccccc5c4

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
177.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
589.754 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.798
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 · 3059