Structure of molecule 23359

Molecule card · MolClass #23359

5043

5043: 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
23359
InChIKey
RRHPFUIMZJTKOM-UHFFFAOYSA-N
Canonical SMILES
Cc4nc(N)ccc4(CNC(=O)CN2C(=O)C(=CC=C2(C1CC1))NS(=O)(=O)Cc3ccccc3)
Standard InChI
InChI=1S/C24H27N5O4S/c1-16-19(9-12-22(25)27-16)13-26-23(30)14-29-21(18-7-8-18)11-10-20(24(29)31)28-34(32,33)15-17-5-3-2-4-6-17/h2-6,9-12,18,28H,7-8,13-15H2,1H3,(H2,25,27)(H,26,30)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2[CH]C(=CC=C2C3CC3)NSCc4ccccc4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
142.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
481.569 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.766
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 · 5043