Molecule card · MolClass #19097

587

587: 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: 19097
InChIKey: WEZCXOSTNFUHCF-UHFFFAOYSA-N
Canonical SMILES: CN6CCN=C6(c1ccc(cc1)C(=O)N3CCN(CC3(CC(=O)N2CCOCC2))S(=O)(=O)c5cc4ccc(cc4s5)Cl)
Standard InChI: InChI=1S/C29H32ClN5O5S2/c1-32-9-8-31-28(32)20-2-4-21(5-3-20)29(37)35-11-10-34(19-24(35)18-26(36)33-12-14-40-15-13-33)42(38,39)27-16-22-6-7-23(30)17-25(22)41-27/h2-7,16-17,24H,8-15,18-19H2,1H3
Stored Murcko scaffold: N1=C(NCC1)c2ccc(cc2)[CH]N3CCN(Sc4sc5ccccc5c4)CC3C[CH]N6CCOCC6

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 630.181 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.738; 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 · 587