Structure of molecule 19576

Molecule card · MolClass #19576

1087

1087: 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
19576
InChIKey
UIISTVNNLVPUQN-SIKLNZKXSA-N
Canonical SMILES
NC(=N)c4csc(CNC(=O)C3CCCN3(C(=O)C(NS(N)(=O)=O)C(c1ccccc1)c2ccccc2))n4
Standard InChI
InChI=1S/C25H29N7O4S2/c26-23(27)18-15-37-20(30-18)14-29-24(33)19-12-7-13-32(19)25(34)22(31-38(28,35)36)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,19,21-22,31H,7,12-14H2,(H3,26,27)(H,29,33)(H2,28,35,36)/t19-,22+/m0/s1
Stored Murcko scaffold
n1ccsc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
220.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
555.675 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.761
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 · 1087