Molecule card · MolClass #20527

2059

2059: 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: 20527
InChIKey: FDTXALAYOAEXNF-RIYZIHGNSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)C=Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H29N7O5S2/c24-23(25)27-9-4-7-18(21(33)22-26-10-13-36-22)28-19(31)15-29-11-12-30(16-20(29)32)37(34,35)14-8-17-5-2-1-3-6-17/h1-3,5-6,8,10,13-14,18H,4,7,9,11-12,15-16H2,(H,28,31)(H4,24,25,27)/b14-8+
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(SC=Cc3ccccc3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.02; 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 · 2059